Boundary engineering has proven effective in enhancing the thermoelectric performance of materials.SnSe,known for its low thermal conductivity,has garnered significant interest;however,its application is hindered by p...Boundary engineering has proven effective in enhancing the thermoelectric performance of materials.SnSe,known for its low thermal conductivity,has garnered significant interest;however,its application is hindered by poor electrical conductivity.Herein,the Ag_(8)GeSe_(6) is introduced into the p-type polycrystalline SnSe matrix to optimize the thermoelectric performance,and the in-situ Ag_(2)Se precipitates are formed in grain boundaries,which play dual roles,acting as an electron attraction center for improving hole concentration and a phonon scattering center for reducing lattice thermal conductivity.It effectively decouples the thermal and electrical transport properties to optimize the thermoelectric performance.Importantly,the amount of Ag_(2)Se can be controlled by adjusting the amount of Ag_(8)GeSe_(6) added to the SnSe matrix.The introduction of Ag_(8)GeSe_(6) enhances electrical conductivity due to the increased hole carrier caused by the introduced Ag+and the formed electron attraction center(in-situ Ag_(2)Se precipitates).Based on the DFT calculations,the band gap of the Ag_(8)GeSe_(6)-doped samples is considerably decreased,facilitating carrier transport.As a result,the electrical transport properties increase to 808μW m^(−1) K^(−2) at 823 K for SnSe+0.5 wt%Ag_(8)GeSe_(6).In addition,in-situ Ag_(2)Se precipitates in grain boundaries strongly enhance phonon scattering,causing a decrease in lattice thermal conductivity.Furthermore,the presence of defects contributes to a reduction in lattice thermal conductivity.Specifically,the thermal conductivity of SnSe+1.0 wt%Ag_(8)GeSe_(6) decreases to 0.29 W m^(−1) K^(−1) at 823 K.Consequently,SnSe+0.5 wt%Ag_(8)GeSe_(6) obtains a high ZT value of 1.7 at 823 K and maintains a high average ZT value of 0.57 over the temperature range of 323−773 K.Additionally,the mechanical properties of Ag_(8)GeSe_(6)-doped also show an improvement.These advancements can be applied to energy supply applications during deep space exploration.展开更多
Full-Heusler Fe_(2)VAl alloy has received significant attention for thermoelectric(TE)applications due to its high mechanical strength,favorable electrical transport behavior,and earth-abundant constituent elements.Ho...Full-Heusler Fe_(2)VAl alloy has received significant attention for thermoelectric(TE)applications due to its high mechanical strength,favorable electrical transport behavior,and earth-abundant constituent elements.However,its intrinsically high lattice thermal conductivity hinders the enhancement of the figure of merit(zT).In this study,a series of bulk materials with the nominal composition of Fe_(2)V_(1+x)Al_(1-x)(x=0-0.21)were prepared by the arc-melting method.Effects of substituting Al site with V on the phase composition,microstructure,band structure,and TE transport properties were systematically investigated.All materials exhibit a single phase with a partially disordered B2 structure.V-doping shifts the Fermi level into the conduction band,significantly enhancing the carrier concentration,and resulting in a high power factor of 4.5 mW·K^(-2)·m^(-1).Additionally,the lattice thermal conductivity is substantially reduced due to enhanced phonon scattering induced by the mass and stress fluctuations.Ultimately,a maximum zT of 0.14 is achieved for the material with x=0.15,which is nearly 280 times larger than that of undoped Fe_(2)VAl.This work demonstrates that substituting Al site with V can effectively improve the TE performance of Fe_(2)VAl alloy.展开更多
In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional...In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional theory and nonequilibrium Green’s function method,we explore the electronic and thermoelectric properties in blue-phosphorene nanoribbon-based heterojunction(BPNRHJ)with and without blue-phosphorene nanoribbon(BPNR)stack.Our calculations find that the electronic conductance and power factor can be strongly enhanced by the BPNR stack,and their enhancements can be further observed with the twist between the layers.The main reason for this is the electronic hybridization between the layers can provide new transport channels,and the twist can modulate the strength of interlayer electronic hybridization,resulting in extremely violent fluctuations in electron transmission and hence an enhanced power factor.While the phonon thermal conductance exhibits very low dependence on the layer stack and twist.Combining these factors,our results reveal that the thermoelectric performance can be greatly modulated and enhanced in twist bilayer BPNRHJ:the figure of merit will be over 2.5 in 4-4-ZBPNR@ZGNR-AA-8.8∘at 500 K.展开更多
Due to the weak interlayer interactions,the binary Ⅲ-Ⅵ chalcogenides Ga Se can exist in several distinct polymorphs.Among them,the so-called β-and ε-phases simultaneously exhibit favorable total energies and moder...Due to the weak interlayer interactions,the binary Ⅲ-Ⅵ chalcogenides Ga Se can exist in several distinct polymorphs.Among them,the so-called β-and ε-phases simultaneously exhibit favorable total energies and moderate band gaps,which offer a good platform to explore their thermoelectric properties.Here,we demonstrate by first-principles calculations that the two systems have very similar band structures and phonon dispersions,despite different stacking sequences between adjacent layers.Interestingly,the lattice thermal conductivity of ε-GaSe is obviously lower than that of β-GaSe,which is inherently tied to stronger lattice anharmonicity caused by bonding heterogeneity.Besides,both systems exhibit higher p-type power factors due to doubly degenerate bands with weaker dispersions around the valence band maximum.As a consequence,a significantly enhanced p-type figure-of-merit of 2.1 can be realized at 700 K along the out-of-plane direction of theε-phase.展开更多
The thermal conductivity of two-dimensional transition metal dichalcogenides(TMDs)materials is significantly reduced compared to bulk materials due to the quantum size effect,which renders them highly application prom...The thermal conductivity of two-dimensional transition metal dichalcogenides(TMDs)materials is significantly reduced compared to bulk materials due to the quantum size effect,which renders them highly application promising as thermoelectric materials.Here,we employ first-principles methods combined with the non-equilibrium Green's functional formalisms(NEGF-DFT)to reveal the impact of pressure on the thermoelectric performance of monolayer,bilayer and heterostructure TMDs(2H-MoS_(2),2H-WS_(2)and MoS_(2)@WS_(2))materials.The thermoelectric performance of monolayer and heterostructure is significantly enhanced under specific low pressure,and the figure of merit(ZT)of monolayer MoS_(2)and WS_(2)can reaching up to 2.79 and 2.68 at 700 K.Conversely,for bilayer materials,pressure led to a decrease in ZT.The simultaneous discovery of a unique phenomenon in Mobased TMDs materials is that they can undergo transformation from N-type to P-type thermoelectric materials with high electrical conductivity under higher pressure.This is because the pressure causes different effects on the carrier motion at different high symmetry points.Additionally,another bilayer stacking mode is constructed,which successfully surpasses the thermoelectric performance of traditional bilayer MoS_(2)by a specific pressure.This study shows a method to enhance the thermoelectric performance,and more importantly provides a theory that can predict the effect of pressure on the thermoelectric performance of all structures constructed from TMDs materials.展开更多
The compositional flexibility and structural stability of SrTiO_(3)-based perovskite oxides present a promising approach to tailor their electrical and thermal transport properties.In this work,a series of(Ca_(0.25)Nd...The compositional flexibility and structural stability of SrTiO_(3)-based perovskite oxides present a promising approach to tailor their electrical and thermal transport properties.In this work,a series of(Ca_(0.25)Nd_(0.25)Sr_(0.35)Ba_(0.15))1-xTiO_(3)±δceramics with varying A-site deficiencies were designed by integrating entropy engineering and defect chemistry,and their microstructural characteristics and transport properties were systematically investigated.All samples exhibited a stable single-phase Pm3m cubic structure with uniformly distributed constituent elements.The introduction of A-site vacancies created favorable pathways for ion diffusion during the sintering process and facilitated grain growth.A-site deficiencies significantly increased carrier concentration by promoting the formation of oxygen vacancies and Ti^(3+),while also enhancing carrier mobility by improving structural symmetry and reducing grain boundary scattering,leading to the improved power factor.The multiscale defects resulting from entropy engineering including point defects,strain fields,and high-density grain boundaries contributed to the reduced thermal conductivity of all samples.By synergistically optimizing the entropy and defect engineering,the sample with x=0.09 achieved a peak figure of merit(ZT)of 0.21 at 900 K,representing a 32%enhancement compared with that of the x=0.03 sample.This work underscores the significance of the combined strategy of entropy engineering and defect chemistry in manipulating the transport properties of SrTiO_(3)-based thermoelectric oxides.展开更多
Mg_(3)Bi_(2)-based flms are promising near-room-temperature thermoelectric materials for the development of fexible thermoelectric devices.However,the high hole concentration caused by the abundance of intrinsic Mg va...Mg_(3)Bi_(2)-based flms are promising near-room-temperature thermoelectric materials for the development of fexible thermoelectric devices.However,the high hole concentration caused by the abundance of intrinsic Mg vacancies easily leads to deterioration of electrical properties,especially for p-type Mg_(3)Bi_(2) flm.And the optimization of thermal conductivity of the Mg_(3)Bi_(2)-based flms is barely investigated.In this work,we demonstrate the improved thermoelectric performances of p-type Mg_(3)Bi_(2) through Ag doping by magnetron sputtering.This doping successfully reduces the hole concentration and broadens the band gap of Mg_(3)Bi_(2),thus resulting in a peak power factor of 442μW m^(−1) K^(−2) at 525 K.At the same time,Ag doping-induced fuctuations in mass and microscopic strain efectively enhanced the phonon scattering to reduce the lattice thermal conductivity.Consequently,a maximum thermoelectric fgure of merit of 0.22 is achieved at 525 K.Its near-roomtemperature thermoelectric performances demonstrate superior performance compared to many Mg_(3)Bi_(2)-based flms.To further evaluate its potential for thermoelectric power generation,we fabricated a thermoelectric device using Ag-doped Mg_(3)Bi_(2) flms,which achieved a power density of 864μW cm^(⁻2) at 35 K temperature diference.This study presents an efective strategy for the advancement of Mg_(3)Bi_(2)-based flms for application in micro-thermoelectric devices.展开更多
The diamond-like compound Cu_(3)PSe_(4)with low lattice thermal conductivity is deemed to be a promising thermoelectric material,which can directly convert waste heat into electricity or vice versa with no moving part...The diamond-like compound Cu_(3)PSe_(4)with low lattice thermal conductivity is deemed to be a promising thermoelectric material,which can directly convert waste heat into electricity or vice versa with no moving parts and greenhouse emissions.However,its performance is limited by its low electrical conductivity.In this study,we report an effective method to enhance thermoelectric performance of Cu_(3)PSe_(4)by defect engineering.It is found that the carrier concentrations of Cu_(3-x)PSe_(4)(x=0,0.03,0.06,0.09,0.12)compounds are increased by two orders of magnitude as x>0.03,from 1×10^(17)to 1×10^(19)cm^(-3).Combined with the intrinsically low lattice thermal conductivities and enhanced electrical transport performance,a maximum zT value of 0.62 is obtained at 727 K for x=0.12 sample,revealing that Cu defect regulation can be an effective method for enhancing thermoelectric performance of Cu_(3)PSe_(4).展开更多
In this study, we report the effect of Zn doping on the thermoelectric properties of CO1-xZnxSbS0.85Se0.15 solid solutions （x = 0, 0.02, 0.05, 0.08）. The results show the dimensionless figure of merit （zT） increas...In this study, we report the effect of Zn doping on the thermoelectric properties of CO1-xZnxSbS0.85Se0.15 solid solutions （x = 0, 0.02, 0.05, 0.08）. The results show the dimensionless figure of merit （zT） increases from 0.17 to 0.34 at 875 K for Co0.95Zn0.05SbS0.85Se0.15 sample, due to the noticeable decrease in the lattice thermal conductivity by introducing point defect, which is further confirmed by an analysis based on the Debye-Callaway- Klemens model. Meanwhile, the thermoelectric power factor is maintained at high temperatures. This work highlights the important role of point defect in improving the thermoelectric performance of CoSbS-based compounds.展开更多
Thermoelectric technologies based on Seebeck and Peltier effects, as energy techniques able to directly convert heat into electricity and vice versa, hold promise for addressing the global energy and environmental pro...Thermoelectric technologies based on Seebeck and Peltier effects, as energy techniques able to directly convert heat into electricity and vice versa, hold promise for addressing the global energy and environmental problems. The development of efficient and low-cost thermo- electric modules is the key to their large-scale commercial applications. In this paper, using a non-equilibrium laser 3D printing technique, we focus an attention on the fabrication of mid-temperature p-type SnTe thermoelectric materials. The influence of laser power, scanning speed and layer thickness on the macro-defects, chemical and phase composition, microstructure and thermoelectric performance was systematically investigated. First and foremost, the processing parameter window for printing a highquality layer is determined. This is followed by the finite element method used to simulate and verify the influence of the laser-induced molten pool temperature distribution on the final composition and microstructure. Finally, the high-performance SnTe layer with 10 mm × 10 mm in area is produced within seconds with room temperature Seebeck coefficient close to that of SnTe manufactured by the traditional methods. Consequently, this work lays a solid foundation for the future fabrication of thermoelectric modules using laser non-equilibrium printing techniques.展开更多
Possessing inherently low thermal conductivity,BiSbSe_(3) is a promising thermoelectric material for medium temperature.Therefore,to substantially optimize the thermoelectric performance of BiSbSe_(3),researchers main...Possessing inherently low thermal conductivity,BiSbSe_(3) is a promising thermoelectric material for medium temperature.Therefore,to substantially optimize the thermoelectric performance of BiSbSe_(3),researchers mainly focus on the strategies to improve its electrical transport properties.Among these strongly coupled thermoelectric parameters,carrier concentration and effective mass are two intrinsic variables to decisively affect the electrical transport properties.In this work,Cl as a donor dopant is effective to provide extra electrons in n-type BiSbSe_(3),and the carrier concentration and effective mass can be well optimized simultaneously with increasing Cl content owing to the multiple conduction bands in BiSbSe_(3).What’s more,maximum weighted mobility~53 cm^(2)V^(-1)s^(-1)is obtained in Cl-doped BiSbSe_(3),which contributes to a largely enhanced power factor~4.8μW cm^(-1)K^(-2)at room temperature and outperforms other halogen-doped BiSbSe_(3) samples.Finally,combining the significantly enhanced power factor and maintained low thermal conductivity,a maximum ZT~1.0 is achieved in Cl-doped BiSbSe_(3) at 800 K.展开更多
Inl.9aZn0.03Ge0.0303 and Sr2RuEr06 composite ceramics have been prepared by the spark plasma sintering （SPS） technique. Microstructure studies show that the Sr2RuErO6 phases are randomly dispersed in the In1.94Zn0.0...Inl.9aZn0.03Ge0.0303 and Sr2RuEr06 composite ceramics have been prepared by the spark plasma sintering （SPS） technique. Microstructure studies show that the Sr2RuErO6 phases are randomly dispersed in the In1.94Zn0.03Ge0.03O3 matrix. The results show that the Seebeck coefficient increases with increasing the amount of Sr2RuErO6, while the thermal conductivity of the composite samples is lower than that of the Inl.9aZno.03Ge0.03O3 ceramic. The thermal conductivity of the 7 vol.% Sr2RuErO6 sample can decrease to 2.15 W.m-1.K-1 at 973 K, and the evaluated maximum ZT value is 0.23 for 3 vol.% Sr2RuErO6 samples at 973 K, which makes them promising materials for the thermoelectric devices.展开更多
Thermoelectric materials have drawn extensive interest due to the direct conversion between electricity and heat,however,it is usually a time-consuming process for applying traditional“sequential”meth-ods to grow ma...Thermoelectric materials have drawn extensive interest due to the direct conversion between electricity and heat,however,it is usually a time-consuming process for applying traditional“sequential”meth-ods to grow materials and investigate their properties,especially for thermoelectric films that typically require fine microstructure control.High-throughput experimental approaches can effectively accelerate materials development,but the methods for high-throughput screening of the microstructures require further study.In this work,a combinatorial high-throughput optimization solution of material properties is proposed for the parallel screening and optimizing of composition and microstructure,which involves two distinctive types of high-throughput fabrication approaches for thin films,along with a new portable multiple discrete masks based high-throughput preparation platform.Thus,Bi_(2)Te_(3-x)Se_(x)thin film library with 196 throughputs for locating the optimized composition is obtained in one growth cycle.In addition,another thin film library composed of 31 materials with traceable process parameters is built to further investigate the relationship between microstructure,process,and thermoelectric performance.Through high-throughput screening,the Bi_(2)Te_(2.9)Se_(0.1)film with(00l)orientation is prepared with a peak zT value of 1.303 at 353 K along with a high average zT value of 1.047 in the interval from 313 to 523 K.This method can be also extended to the discovery of other functional thin films with a rapid combinatorial screening of the composition and structure to accelerate material optimization.展开更多
Mg3Sb1.5Bi0.5-based alloys have received much attention,and current reports on this system mainly focus on the modulation of doping.However,there lacks the explanation for the choice of Mg3Sb1.5Bi0.5 as matrix.Here in...Mg3Sb1.5Bi0.5-based alloys have received much attention,and current reports on this system mainly focus on the modulation of doping.However,there lacks the explanation for the choice of Mg3Sb1.5Bi0.5 as matrix.Here in this work,the thermoelectric properties of Mg3Sb2-xBix(0.4≤x≤0.55)compounds are systematically investigated by using the first principles calculation combined with experiment.The calculated results show that the band gap decreases after Bi has been substituted for Sb site,which makes the thermal activation easier.The maximum figure of merit(ZT)is 0.27 at 773 K,which is attributed to the ultra-low thermal conductivity 0.53 W·m-1·K-1 for x=0.5.The large mass difference between Bi and Sb atoms,the lattice distortion induced by substituting Bi for Sb,and the nanoscale Bi-rich particles distributed on the matrix are responsible for the reduction of thermal conductivity.The introduction of Bi into Mg3Sb2-based materials plays a vital role in regulating the transport performance of thermoelectric materials.展开更多
Thermoelectric(TE)energy harvesting can effectively convert waste heat into electricity,which is a crucial technology to solve energy concerns.As a promising candidate for energy conversion,poly(3,4-ethylenedioxythiop...Thermoelectric(TE)energy harvesting can effectively convert waste heat into electricity,which is a crucial technology to solve energy concerns.As a promising candidate for energy conversion,poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate)(PEDOT:PSS)has gained significant attention owing to its easy doping,high transparency,and solution processability.However,the TE performance of PEDOT:PSS still needs to be further enhanced.Herein,different approaches have been applied for tuning the TE properties:(i)direct dipping PEDOT:PSS thin films in ionic liquid;(ii)post-treatment of the films with concentrated sulfuric acid(H_(2)SO_(4)),and then dipping in ionic liquid.Besides,the same bis(trifluoromethanesulfonyl)amide(TFSI)anion and different cation salts,including 1-ethyl-3-methylimidazolium(EMIM+)and lithium(Li+),are selected to study the influence of varying cation types on the TE properties of PEDOT:PSS.The Seebeck coefficient and electrical conductivity of the PEDOT:PSS film treated with H2SO4EMIM:TFSI increase simultaneously,and the resulting maximum power factor is 46.7μW·m^(-1)·K^(-2),which may be attributed to the ionic liquid facilitating the rearrangement of the molecular chain of PEDOT.The work provides a reference for the development of organic films with high TE properties.展开更多
By applying nonequilibrium Green's functions in combination with the density-functional theory, we investigate the electronic, thermal, and thermoelectric properties of four kinds of bases in DNA perpendicularly c...By applying nonequilibrium Green's functions in combination with the density-functional theory, we investigate the electronic, thermal, and thermoelectric properties of four kinds of bases in DNA perpendicularly coupling between two ZGNR electrodes. The results show that the electron transport is highly sensitive to different base-ZGNR coupling geometries, and the system can present large rectifying and negative differential resistance effects. Moreover, the fluctuations of electronic transmission and super-low thermal conductance result in significant enhancement of the thermoelectric figure of merit (ZT): the ZT will be over 1.4 at room temperature, and over 1.6 at 200 K. The results show that the base-ZGNR coupling devices can present large rectifying, negative differential resistance, and enhanced thermoelectric effects.展开更多
The doping process and thermoelectric properties of donor-acceptor(D-A)type copolymers are investigated with the representative poly([2,6-4,8-di(5-ethylhexylthienyl)benzo[1,2-b;3,3-b]dithiophene]3-fluoro-2-[(2-ethylhe...The doping process and thermoelectric properties of donor-acceptor(D-A)type copolymers are investigated with the representative poly([2,6-4,8-di(5-ethylhexylthienyl)benzo[1,2-b;3,3-b]dithiophene]3-fluoro-2-[(2-ethylhexyl)-carbonyl]thieno[3,4-b]thiophenediyl))(PTB7-Th).The PTB7-Th is doped by Fe Cl;and only polarons are induced in its doped films.The results reveal that the electron-rich donor units within PTB7-Th lose electrons preferentially at the initial stage of the oxidation and then the acceptor units begin to be oxidized at a high doping concentration.The energy levels of polarons and the Fermi level of the doped PTB7-Th remain almost unchange with different doping levels.However,the morphology of the PTB7-Th films could be deteriorated as the doping levels are improved,which is one of the main reasons for the decrease of electrical conductivity at the later stage of doping.The best electrical conductivity and power factor are obtained to be 42.3 S·cm^(-1);and 33.9μW·mK^(-1),respectively,in the doped PTB7-Th film at room temperature.The power factor is further improved to 38.3μW·mK^(-1);at 75℃.This work may provide meaningful experience for development of D-A type thermoelectric copolymers and may further improve the doping efficiency.展开更多
Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transpo...Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.展开更多
Zinc oxide(ZnO)shows great potential in electronics,but its large intrinsic thermal conductivity limits its thermoelectric applications.In this work,we explore the significant carrier transport capacity and diameter-d...Zinc oxide(ZnO)shows great potential in electronics,but its large intrinsic thermal conductivity limits its thermoelectric applications.In this work,we explore the significant carrier transport capacity and diameter-dependent thermoelectric characteristics of wurtzite-ZnO(0001)nanowires based on first-principles and molecular dynamics simulations.Under the synergistic effect of band degeneracy and weak phonon-electron scattering,P-type(ZnO)_(73) nanowires achieve an ultrahigh power factor above 1500μW·cm^(-1)·K^(-2)over a wide temperature range.The lattice thermal conductivity and carrier transport properties of ZnO nanowires exhibit a strong diameter size dependence.When the ZnO nanowire diameter exceeds 12.72A,the carrier transport properties increase significantly,while the thermal conductivity shows a slight increase with the diameter size,resulting in a ZT value of up to 6.4 at 700 K for P-type(ZnO)_(73).For the first time,the size effect is also illustrated by introducing two geometrical configurations of the ZnO nanowires.This work theoretically depicts the size optimization strategy for the thermoelectric conversion of ZnO nanowires.展开更多
By replacing hexyl chains in poly(3-hexylthiophene)(P3HT)with 2-propoxyethyls,four poly(3-(2-propoxyethyl)thiophene)(P3POET)homopolymers with comparable polydispersity indexes(PDI)and regioregularities were prepared h...By replacing hexyl chains in poly(3-hexylthiophene)(P3HT)with 2-propoxyethyls,four poly(3-(2-propoxyethyl)thiophene)(P3POET)homopolymers with comparable polydispersity indexes(PDI)and regioregularities were prepared herein in addition with step increment of about 7 kDa on numberaverage molecular weight(M_(n))from around 11 to 32 kDa(accordingly denoted as P11k,P18k,P25k,and P32k).When doped in film by FeCl_(3)at the optimized conditions,the maximum power factor(PF_(max))increases greatly from 4.3μW·m^(-1)·K^(-2)for P11k to 8.8μW·m^(-1)·K^(-2)for P18k,and further to 9.7μW·m^(-1)·K^(-2)for P25k,followed by a slight decrease to 9.2μW·m^(-1)·K^(-2)for P32k.The close Seebeck coefficients(S)at PF_(max)are observed in these doped polymer films due to their consistent frontier orbital energy levels and Fermi levels.The main contribution to this PF_(max)evolution thus comes from the corresponding conductivities(σ).Theσvariation of the doped films can be rationally correlated with their microstructure evolution.展开更多
基金supported by the Outstanding Youth Fund of Yunnan Province(Grant No.202201AV070005)the National Natural Science Foundation of China(Grant No.52162029)the National Key R&D Program of China(Grant No.2022YFF0503804).
文摘Boundary engineering has proven effective in enhancing the thermoelectric performance of materials.SnSe,known for its low thermal conductivity,has garnered significant interest;however,its application is hindered by poor electrical conductivity.Herein,the Ag_(8)GeSe_(6) is introduced into the p-type polycrystalline SnSe matrix to optimize the thermoelectric performance,and the in-situ Ag_(2)Se precipitates are formed in grain boundaries,which play dual roles,acting as an electron attraction center for improving hole concentration and a phonon scattering center for reducing lattice thermal conductivity.It effectively decouples the thermal and electrical transport properties to optimize the thermoelectric performance.Importantly,the amount of Ag_(2)Se can be controlled by adjusting the amount of Ag_(8)GeSe_(6) added to the SnSe matrix.The introduction of Ag_(8)GeSe_(6) enhances electrical conductivity due to the increased hole carrier caused by the introduced Ag+and the formed electron attraction center(in-situ Ag_(2)Se precipitates).Based on the DFT calculations,the band gap of the Ag_(8)GeSe_(6)-doped samples is considerably decreased,facilitating carrier transport.As a result,the electrical transport properties increase to 808μW m^(−1) K^(−2) at 823 K for SnSe+0.5 wt%Ag_(8)GeSe_(6).In addition,in-situ Ag_(2)Se precipitates in grain boundaries strongly enhance phonon scattering,causing a decrease in lattice thermal conductivity.Furthermore,the presence of defects contributes to a reduction in lattice thermal conductivity.Specifically,the thermal conductivity of SnSe+1.0 wt%Ag_(8)GeSe_(6) decreases to 0.29 W m^(−1) K^(−1) at 823 K.Consequently,SnSe+0.5 wt%Ag_(8)GeSe_(6) obtains a high ZT value of 1.7 at 823 K and maintains a high average ZT value of 0.57 over the temperature range of 323−773 K.Additionally,the mechanical properties of Ag_(8)GeSe_(6)-doped also show an improvement.These advancements can be applied to energy supply applications during deep space exploration.
基金National Natural Science Foundation of China(52130203,92463310,52201256)Guangdong Basic and Applied Basic Research Foundation(2022B1515120005)。
文摘Full-Heusler Fe_(2)VAl alloy has received significant attention for thermoelectric(TE)applications due to its high mechanical strength,favorable electrical transport behavior,and earth-abundant constituent elements.However,its intrinsically high lattice thermal conductivity hinders the enhancement of the figure of merit(zT).In this study,a series of bulk materials with the nominal composition of Fe_(2)V_(1+x)Al_(1-x)(x=0-0.21)were prepared by the arc-melting method.Effects of substituting Al site with V on the phase composition,microstructure,band structure,and TE transport properties were systematically investigated.All materials exhibit a single phase with a partially disordered B2 structure.V-doping shifts the Fermi level into the conduction band,significantly enhancing the carrier concentration,and resulting in a high power factor of 4.5 mW·K^(-2)·m^(-1).Additionally,the lattice thermal conductivity is substantially reduced due to enhanced phonon scattering induced by the mass and stress fluctuations.Ultimately,a maximum zT of 0.14 is achieved for the material with x=0.15,which is nearly 280 times larger than that of undoped Fe_(2)VAl.This work demonstrates that substituting Al site with V can effectively improve the TE performance of Fe_(2)VAl alloy.
基金supported by the Key Projects of Department of Education of Hunan Province,China(Grant No.21A0167)the Natural Science Foundation of Hunan Province,China(Grant No.2019JJ40532)the Talent Introducing Foundation of Central South University of Forestry and Technology(Grant No.104-0160)。
文摘In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional theory and nonequilibrium Green’s function method,we explore the electronic and thermoelectric properties in blue-phosphorene nanoribbon-based heterojunction(BPNRHJ)with and without blue-phosphorene nanoribbon(BPNR)stack.Our calculations find that the electronic conductance and power factor can be strongly enhanced by the BPNR stack,and their enhancements can be further observed with the twist between the layers.The main reason for this is the electronic hybridization between the layers can provide new transport channels,and the twist can modulate the strength of interlayer electronic hybridization,resulting in extremely violent fluctuations in electron transmission and hence an enhanced power factor.While the phonon thermal conductance exhibits very low dependence on the layer stack and twist.Combining these factors,our results reveal that the thermoelectric performance can be greatly modulated and enhanced in twist bilayer BPNRHJ:the figure of merit will be over 2.5 in 4-4-ZBPNR@ZGNR-AA-8.8∘at 500 K.
基金supported by the National Natural Science Foundation of China(Grant Nos.62074114 and 12474019)。
文摘Due to the weak interlayer interactions,the binary Ⅲ-Ⅵ chalcogenides Ga Se can exist in several distinct polymorphs.Among them,the so-called β-and ε-phases simultaneously exhibit favorable total energies and moderate band gaps,which offer a good platform to explore their thermoelectric properties.Here,we demonstrate by first-principles calculations that the two systems have very similar band structures and phonon dispersions,despite different stacking sequences between adjacent layers.Interestingly,the lattice thermal conductivity of ε-GaSe is obviously lower than that of β-GaSe,which is inherently tied to stronger lattice anharmonicity caused by bonding heterogeneity.Besides,both systems exhibit higher p-type power factors due to doubly degenerate bands with weaker dispersions around the valence band maximum.As a consequence,a significantly enhanced p-type figure-of-merit of 2.1 can be realized at 700 K along the out-of-plane direction of theε-phase.
基金financially supported by the National Natural Science Foundation of China (Nos.11874407, 91436102 and 11374353)the Fundamental Research Funds for the Central Universities (No.06500067)
文摘The thermal conductivity of two-dimensional transition metal dichalcogenides(TMDs)materials is significantly reduced compared to bulk materials due to the quantum size effect,which renders them highly application promising as thermoelectric materials.Here,we employ first-principles methods combined with the non-equilibrium Green's functional formalisms(NEGF-DFT)to reveal the impact of pressure on the thermoelectric performance of monolayer,bilayer and heterostructure TMDs(2H-MoS_(2),2H-WS_(2)and MoS_(2)@WS_(2))materials.The thermoelectric performance of monolayer and heterostructure is significantly enhanced under specific low pressure,and the figure of merit(ZT)of monolayer MoS_(2)and WS_(2)can reaching up to 2.79 and 2.68 at 700 K.Conversely,for bilayer materials,pressure led to a decrease in ZT.The simultaneous discovery of a unique phenomenon in Mobased TMDs materials is that they can undergo transformation from N-type to P-type thermoelectric materials with high electrical conductivity under higher pressure.This is because the pressure causes different effects on the carrier motion at different high symmetry points.Additionally,another bilayer stacking mode is constructed,which successfully surpasses the thermoelectric performance of traditional bilayer MoS_(2)by a specific pressure.This study shows a method to enhance the thermoelectric performance,and more importantly provides a theory that can predict the effect of pressure on the thermoelectric performance of all structures constructed from TMDs materials.
基金supported by the National Natural Science Foundation of China(No.52130203)the Natural Science Foundation of Shandong Province(No.ZR2022QB159).
文摘The compositional flexibility and structural stability of SrTiO_(3)-based perovskite oxides present a promising approach to tailor their electrical and thermal transport properties.In this work,a series of(Ca_(0.25)Nd_(0.25)Sr_(0.35)Ba_(0.15))1-xTiO_(3)±δceramics with varying A-site deficiencies were designed by integrating entropy engineering and defect chemistry,and their microstructural characteristics and transport properties were systematically investigated.All samples exhibited a stable single-phase Pm3m cubic structure with uniformly distributed constituent elements.The introduction of A-site vacancies created favorable pathways for ion diffusion during the sintering process and facilitated grain growth.A-site deficiencies significantly increased carrier concentration by promoting the formation of oxygen vacancies and Ti^(3+),while also enhancing carrier mobility by improving structural symmetry and reducing grain boundary scattering,leading to the improved power factor.The multiscale defects resulting from entropy engineering including point defects,strain fields,and high-density grain boundaries contributed to the reduced thermal conductivity of all samples.By synergistically optimizing the entropy and defect engineering,the sample with x=0.09 achieved a peak figure of merit(ZT)of 0.21 at 900 K,representing a 32%enhancement compared with that of the x=0.03 sample.This work underscores the significance of the combined strategy of entropy engineering and defect chemistry in manipulating the transport properties of SrTiO_(3)-based thermoelectric oxides.
基金supported by the National Natural Science Foundation of China(Nos.52073290 and 51927803)the Science Fund for Distinguished Young Scholars of Liaoning Province(No.2023JH6/100500004)the Shenyang Science and Technology Plan Project(No.23-407-3-23).
文摘Mg_(3)Bi_(2)-based flms are promising near-room-temperature thermoelectric materials for the development of fexible thermoelectric devices.However,the high hole concentration caused by the abundance of intrinsic Mg vacancies easily leads to deterioration of electrical properties,especially for p-type Mg_(3)Bi_(2) flm.And the optimization of thermal conductivity of the Mg_(3)Bi_(2)-based flms is barely investigated.In this work,we demonstrate the improved thermoelectric performances of p-type Mg_(3)Bi_(2) through Ag doping by magnetron sputtering.This doping successfully reduces the hole concentration and broadens the band gap of Mg_(3)Bi_(2),thus resulting in a peak power factor of 442μW m^(−1) K^(−2) at 525 K.At the same time,Ag doping-induced fuctuations in mass and microscopic strain efectively enhanced the phonon scattering to reduce the lattice thermal conductivity.Consequently,a maximum thermoelectric fgure of merit of 0.22 is achieved at 525 K.Its near-roomtemperature thermoelectric performances demonstrate superior performance compared to many Mg_(3)Bi_(2)-based flms.To further evaluate its potential for thermoelectric power generation,we fabricated a thermoelectric device using Ag-doped Mg_(3)Bi_(2) flms,which achieved a power density of 864μW cm^(⁻2) at 35 K temperature diference.This study presents an efective strategy for the advancement of Mg_(3)Bi_(2)-based flms for application in micro-thermoelectric devices.
基金the Graduate Scientific Research and Innovation Foundation of Chongqing,China(No.CYB 19064)the Project for Fundamental and Frontier Research in Chongqing(No.CSTC2017JCYJAX0388)+2 种基金Shenzhen Science and Technology Innovation Committee(No.JCYJ20170818155752559)the National Natural Science Foundation of China(Nos.51772035,11674040 and 51472036)the Fundamental Research Funds for the Central Universities(No.106112017CDJQJ308821)。
文摘The diamond-like compound Cu_(3)PSe_(4)with low lattice thermal conductivity is deemed to be a promising thermoelectric material,which can directly convert waste heat into electricity or vice versa with no moving parts and greenhouse emissions.However,its performance is limited by its low electrical conductivity.In this study,we report an effective method to enhance thermoelectric performance of Cu_(3)PSe_(4)by defect engineering.It is found that the carrier concentrations of Cu_(3-x)PSe_(4)(x=0,0.03,0.06,0.09,0.12)compounds are increased by two orders of magnitude as x>0.03,from 1×10^(17)to 1×10^(19)cm^(-3).Combined with the intrinsically low lattice thermal conductivities and enhanced electrical transport performance,a maximum zT value of 0.62 is obtained at 727 K for x=0.12 sample,revealing that Cu defect regulation can be an effective method for enhancing thermoelectric performance of Cu_(3)PSe_(4).
基金financially supported by the National Natural Science Foundation of China (Nos. 11344010. 11404044 and 51472036)the Fundamental Research Funds for the Central Universities (No. 106112016CDJZR308808)
文摘In this study, we report the effect of Zn doping on the thermoelectric properties of CO1-xZnxSbS0.85Se0.15 solid solutions （x = 0, 0.02, 0.05, 0.08）. The results show the dimensionless figure of merit （zT） increases from 0.17 to 0.34 at 875 K for Co0.95Zn0.05SbS0.85Se0.15 sample, due to the noticeable decrease in the lattice thermal conductivity by introducing point defect, which is further confirmed by an analysis based on the Debye-Callaway- Klemens model. Meanwhile, the thermoelectric power factor is maintained at high temperatures. This work highlights the important role of point defect in improving the thermoelectric performance of CoSbS-based compounds.
基金financially supported by the National Natural Science Foundation of China (Nos. 51401153 and 51772232)the Program of the Ministry of Education of China for Introducing Talents of Discipline to Universities of China (No. B07040)
文摘Thermoelectric technologies based on Seebeck and Peltier effects, as energy techniques able to directly convert heat into electricity and vice versa, hold promise for addressing the global energy and environmental problems. The development of efficient and low-cost thermo- electric modules is the key to their large-scale commercial applications. In this paper, using a non-equilibrium laser 3D printing technique, we focus an attention on the fabrication of mid-temperature p-type SnTe thermoelectric materials. The influence of laser power, scanning speed and layer thickness on the macro-defects, chemical and phase composition, microstructure and thermoelectric performance was systematically investigated. First and foremost, the processing parameter window for printing a highquality layer is determined. This is followed by the finite element method used to simulate and verify the influence of the laser-induced molten pool temperature distribution on the final composition and microstructure. Finally, the high-performance SnTe layer with 10 mm × 10 mm in area is produced within seconds with room temperature Seebeck coefficient close to that of SnTe manufactured by the traditional methods. Consequently, this work lays a solid foundation for the future fabrication of thermoelectric modules using laser non-equilibrium printing techniques.
基金supported financially by the National Natural Science Foundation of China(Nos.51772012 and 51671015)the National Key Research and Development Program of China(Nos.2018YFB0703600 and 2018YFA0702100)+5 种基金the Beijing Natural Science Foundation(No.JQ18004)the Shenzhen Peacock Plan Team(No.KQTD2016022619565991)111 Project(No.B17002)financial support from Postdoctoral Science Foundation of China(No.2019M660399)the National Postdoctoral Program for Innovative Talents(No.BX20190028)support from the National Science Fund for Distinguished Young Scholars(No.51925101)。
文摘Possessing inherently low thermal conductivity,BiSbSe_(3) is a promising thermoelectric material for medium temperature.Therefore,to substantially optimize the thermoelectric performance of BiSbSe_(3),researchers mainly focus on the strategies to improve its electrical transport properties.Among these strongly coupled thermoelectric parameters,carrier concentration and effective mass are two intrinsic variables to decisively affect the electrical transport properties.In this work,Cl as a donor dopant is effective to provide extra electrons in n-type BiSbSe_(3),and the carrier concentration and effective mass can be well optimized simultaneously with increasing Cl content owing to the multiple conduction bands in BiSbSe_(3).What’s more,maximum weighted mobility~53 cm^(2)V^(-1)s^(-1)is obtained in Cl-doped BiSbSe_(3),which contributes to a largely enhanced power factor~4.8μW cm^(-1)K^(-2)at room temperature and outperforms other halogen-doped BiSbSe_(3) samples.Finally,combining the significantly enhanced power factor and maintained low thermal conductivity,a maximum ZT~1.0 is achieved in Cl-doped BiSbSe_(3) at 800 K.
基金supported by the National Basic Research Program of China under Crant No.2007CB607504supported by the National High Technology Research and Development Program of China,under grant No.2009AA03Z216
文摘Inl.9aZn0.03Ge0.0303 and Sr2RuEr06 composite ceramics have been prepared by the spark plasma sintering （SPS） technique. Microstructure studies show that the Sr2RuErO6 phases are randomly dispersed in the In1.94Zn0.03Ge0.03O3 matrix. The results show that the Seebeck coefficient increases with increasing the amount of Sr2RuErO6, while the thermal conductivity of the composite samples is lower than that of the Inl.9aZno.03Ge0.03O3 ceramic. The thermal conductivity of the 7 vol.% Sr2RuErO6 sample can decrease to 2.15 W.m-1.K-1 at 973 K, and the evaluated maximum ZT value is 0.23 for 3 vol.% Sr2RuErO6 samples at 973 K, which makes them promising materials for the thermoelectric devices.
基金the National Key R&D Program of China(Grant No.2018YFA0702100)the National Natural Science Foundation of China(Grant No.U21A2079)+2 种基金the Beijing Natural Sci-ence Foundation(Grant No.2182032)the Zhejiang Provincial Key R&D Program of China(Grant Nos.2021C01026 and 2021C05002)and the Leading Innovative and Entrepreneur Team Introduction Program of Zhejiang(No.2020R01007).
文摘Thermoelectric materials have drawn extensive interest due to the direct conversion between electricity and heat,however,it is usually a time-consuming process for applying traditional“sequential”meth-ods to grow materials and investigate their properties,especially for thermoelectric films that typically require fine microstructure control.High-throughput experimental approaches can effectively accelerate materials development,but the methods for high-throughput screening of the microstructures require further study.In this work,a combinatorial high-throughput optimization solution of material properties is proposed for the parallel screening and optimizing of composition and microstructure,which involves two distinctive types of high-throughput fabrication approaches for thin films,along with a new portable multiple discrete masks based high-throughput preparation platform.Thus,Bi_(2)Te_(3-x)Se_(x)thin film library with 196 throughputs for locating the optimized composition is obtained in one growth cycle.In addition,another thin film library composed of 31 materials with traceable process parameters is built to further investigate the relationship between microstructure,process,and thermoelectric performance.Through high-throughput screening,the Bi_(2)Te_(2.9)Se_(0.1)film with(00l)orientation is prepared with a peak zT value of 1.303 at 353 K along with a high average zT value of 1.047 in the interval from 313 to 523 K.This method can be also extended to the discovery of other functional thin films with a rapid combinatorial screening of the composition and structure to accelerate material optimization.
基金National Natural Science Foundation of China(Grant Nos.51371010,51572066,and 50801002)the Beijing Municipal Natural Science Foundation,China(Grant No.2112007)+1 种基金the Fundamental Research Funds for the Central Universities(Grant No.PXM2019-014204-500032)the Science Fund from the Advanced Space Propulsion Laboratory of BICE and Beijing Engineering Research Center of Efficient and Green Aerospace Propulsion Technology,China(Grant No.LabASP-2018-09).
文摘Mg3Sb1.5Bi0.5-based alloys have received much attention,and current reports on this system mainly focus on the modulation of doping.However,there lacks the explanation for the choice of Mg3Sb1.5Bi0.5 as matrix.Here in this work,the thermoelectric properties of Mg3Sb2-xBix(0.4≤x≤0.55)compounds are systematically investigated by using the first principles calculation combined with experiment.The calculated results show that the band gap decreases after Bi has been substituted for Sb site,which makes the thermal activation easier.The maximum figure of merit(ZT)is 0.27 at 773 K,which is attributed to the ultra-low thermal conductivity 0.53 W·m-1·K-1 for x=0.5.The large mass difference between Bi and Sb atoms,the lattice distortion induced by substituting Bi for Sb,and the nanoscale Bi-rich particles distributed on the matrix are responsible for the reduction of thermal conductivity.The introduction of Bi into Mg3Sb2-based materials plays a vital role in regulating the transport performance of thermoelectric materials.
基金supported by the Foundation of Guangzhou Science and Technology Project(B3210530)the Open Fund of the State Key Laboratory of Luminescent Materials and Devices(South China University of Technology,2019-skllmd01)。
文摘Thermoelectric(TE)energy harvesting can effectively convert waste heat into electricity,which is a crucial technology to solve energy concerns.As a promising candidate for energy conversion,poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate)(PEDOT:PSS)has gained significant attention owing to its easy doping,high transparency,and solution processability.However,the TE performance of PEDOT:PSS still needs to be further enhanced.Herein,different approaches have been applied for tuning the TE properties:(i)direct dipping PEDOT:PSS thin films in ionic liquid;(ii)post-treatment of the films with concentrated sulfuric acid(H_(2)SO_(4)),and then dipping in ionic liquid.Besides,the same bis(trifluoromethanesulfonyl)amide(TFSI)anion and different cation salts,including 1-ethyl-3-methylimidazolium(EMIM+)and lithium(Li+),are selected to study the influence of varying cation types on the TE properties of PEDOT:PSS.The Seebeck coefficient and electrical conductivity of the PEDOT:PSS film treated with H2SO4EMIM:TFSI increase simultaneously,and the resulting maximum power factor is 46.7μW·m^(-1)·K^(-2),which may be attributed to the ionic liquid facilitating the rearrangement of the molecular chain of PEDOT.The work provides a reference for the development of organic films with high TE properties.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11704417 and 11247030)the Natural Science Foundation of Hunan Province,China(Grant No.2019JJ40532)the Talent Introducing Foundation of Central South University of Forestry and Technology(Grant No.1040160).
文摘By applying nonequilibrium Green's functions in combination with the density-functional theory, we investigate the electronic, thermal, and thermoelectric properties of four kinds of bases in DNA perpendicularly coupling between two ZGNR electrodes. The results show that the electron transport is highly sensitive to different base-ZGNR coupling geometries, and the system can present large rectifying and negative differential resistance effects. Moreover, the fluctuations of electronic transmission and super-low thermal conductance result in significant enhancement of the thermoelectric figure of merit (ZT): the ZT will be over 1.4 at room temperature, and over 1.6 at 200 K. The results show that the base-ZGNR coupling devices can present large rectifying, negative differential resistance, and enhanced thermoelectric effects.
基金supported by the National Key Research and Development Program of China(Grant No.Q2019YFE0107200)。
文摘The doping process and thermoelectric properties of donor-acceptor(D-A)type copolymers are investigated with the representative poly([2,6-4,8-di(5-ethylhexylthienyl)benzo[1,2-b;3,3-b]dithiophene]3-fluoro-2-[(2-ethylhexyl)-carbonyl]thieno[3,4-b]thiophenediyl))(PTB7-Th).The PTB7-Th is doped by Fe Cl;and only polarons are induced in its doped films.The results reveal that the electron-rich donor units within PTB7-Th lose electrons preferentially at the initial stage of the oxidation and then the acceptor units begin to be oxidized at a high doping concentration.The energy levels of polarons and the Fermi level of the doped PTB7-Th remain almost unchange with different doping levels.However,the morphology of the PTB7-Th films could be deteriorated as the doping levels are improved,which is one of the main reasons for the decrease of electrical conductivity at the later stage of doping.The best electrical conductivity and power factor are obtained to be 42.3 S·cm^(-1);and 33.9μW·mK^(-1),respectively,in the doped PTB7-Th film at room temperature.The power factor is further improved to 38.3μW·mK^(-1);at 75℃.This work may provide meaningful experience for development of D-A type thermoelectric copolymers and may further improve the doping efficiency.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.12104145,62201208,and 12374040)。
文摘Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.52130604 and 51825604)。
文摘Zinc oxide(ZnO)shows great potential in electronics,but its large intrinsic thermal conductivity limits its thermoelectric applications.In this work,we explore the significant carrier transport capacity and diameter-dependent thermoelectric characteristics of wurtzite-ZnO(0001)nanowires based on first-principles and molecular dynamics simulations.Under the synergistic effect of band degeneracy and weak phonon-electron scattering,P-type(ZnO)_(73) nanowires achieve an ultrahigh power factor above 1500μW·cm^(-1)·K^(-2)over a wide temperature range.The lattice thermal conductivity and carrier transport properties of ZnO nanowires exhibit a strong diameter size dependence.When the ZnO nanowire diameter exceeds 12.72A,the carrier transport properties increase significantly,while the thermal conductivity shows a slight increase with the diameter size,resulting in a ZT value of up to 6.4 at 700 K for P-type(ZnO)_(73).For the first time,the size effect is also illustrated by introducing two geometrical configurations of the ZnO nanowires.This work theoretically depicts the size optimization strategy for the thermoelectric conversion of ZnO nanowires.
基金Funded by the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan Univesity of Technology。
文摘By replacing hexyl chains in poly(3-hexylthiophene)(P3HT)with 2-propoxyethyls,four poly(3-(2-propoxyethyl)thiophene)(P3POET)homopolymers with comparable polydispersity indexes(PDI)and regioregularities were prepared herein in addition with step increment of about 7 kDa on numberaverage molecular weight(M_(n))from around 11 to 32 kDa(accordingly denoted as P11k,P18k,P25k,and P32k).When doped in film by FeCl_(3)at the optimized conditions,the maximum power factor(PF_(max))increases greatly from 4.3μW·m^(-1)·K^(-2)for P11k to 8.8μW·m^(-1)·K^(-2)for P18k,and further to 9.7μW·m^(-1)·K^(-2)for P25k,followed by a slight decrease to 9.2μW·m^(-1)·K^(-2)for P32k.The close Seebeck coefficients(S)at PF_(max)are observed in these doped polymer films due to their consistent frontier orbital energy levels and Fermi levels.The main contribution to this PF_(max)evolution thus comes from the corresponding conductivities(σ).Theσvariation of the doped films can be rationally correlated with their microstructure evolution.
