This paper introduces a software specially in calculating the contribution rate of machanization in agriculture by usng economy math method,computer technology and Visual Basic 6.0 version.The software package has fri...This paper introduces a software specially in calculating the contribution rate of machanization in agriculture by usng economy math method,computer technology and Visual Basic 6.0 version.The software package has friendly interface,simple operating way and accurate,feasible calculating method.It greatly changes the condition in the past which had considerable lots of data and miscellaneous and trivial methods,which were even hard to seek answer.So it has very high practicl value.展开更多
We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-o...We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-of-plane negative Poisson's ratio(NPR)phenomenon,originating from its special sawtooth-like structure.The absolute value of the NPR decreases as the number of layers increases.The adsorption of volatile organic compounds(VOCs)including CH_(2)O,C_(2)H_(3)Cl and C_(6)H_(6)by AlO_(2)exhibit small adsorption distance,large adsorption energy,large charge transfer and significant density of states(DOS)changes,indicating the presence of strong interactions.The desorption time of each gas molecule on the AlO_(2)surface is also evaluated,and the results further suggest that the desorption of VOCs can be controlled by changing the temperature to achieve the recycling of AlO_(2).These interesting properties make 2D AlO_(2)a promising material for electronic,mechanical and sensing applications for VOCs.展开更多
The surface transfer doping model has been extensively adopted as a mechanism to account for the generation of hole accumulation layers below hydrogen-terminated diamond(H-diamond)surfaces.To achieve effective surface...The surface transfer doping model has been extensively adopted as a mechanism to account for the generation of hole accumulation layers below hydrogen-terminated diamond(H-diamond)surfaces.To achieve effective surface transfer doping,surface electron acceptor materials with high electron affinity(EA)are required to produce a high density of two-dimensional hole gas(2DHG)on the H-diamond subsurface.We have established ingenious theoretical models to demonstrate that even if these solid materials do not have a high EA value,they remain capable of absorbing electrons from the H-diamond surface by forming a negatively charged interface to act as a surface electron acceptor in the surface transfer doping model.Our calculations,particularly for the local density of states,provide compelling evidence that the effect of an interface with negative charges induces an upward band bending on the H-diamond side.Furthermore,the valence band maximum of the diamond atoms at the interface crosses the Fermi level,giving rise to strong surface transfer p-type doping.These results give a strong theoretical interpretation of the origin of 2DHG on H-diamond surfaces.The proposed guidelines contribute to further improvements in the performance of 2DHG H-diamond field effect transistors.展开更多
Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semi...Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN_(2)s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN_(2)s and t-TMN_(2)s structures,we identified 8 TMN_(2)s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN_(2),h-ZrN_(2)and h-HfN_(2)arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μ_(e)andμ_(h))of these three structures exceed 1×10^(4)and1×10^(3)cm^(2)·V^(-1)·s^(-1),respectively.Especially,theμeof h-TiN_(2)amounts to 2.5×10^(4)cm^(2)·V^(-1)·s^(-1),and theμhof h-ZrN_(2)reaches to 7.7×10^(3)cm^(2)·V^(-1)·s^(-1).Importantly,unlike the MoS_(2)system,h-TMN_(2)forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN_(2)highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices.展开更多
Two-dimensional(2D)thermoelectric(TE)materials have been widely developed;however,some 2D materials exhibit isotropic phonon,electron transport properties,and poor TE performance,which limit their application scope.Th...Two-dimensional(2D)thermoelectric(TE)materials have been widely developed;however,some 2D materials exhibit isotropic phonon,electron transport properties,and poor TE performance,which limit their application scope.Thus,exploring excellent anisotropic and ultrahigh-performance TE materials are very warranted.Herein,we first investigate the phonon thermal and TE properties of a novel 2D-connectivity ternary compound named Ga2I2S2.This paper comprehensively studies the phonon dispersion,phonon anharmonicity,lattice thermal conductivity,electronic structure,carrier mobility,Seebeck coefficient,electrical conductivity,and the dimensionless figure of merit(ZT)versus carrier concentration for 2D Ga_(2)I_(2)S_(2).We conclude that the in-plane lattice thermal conductivities of Ga_(2)I_(2)S_(2) at room temperature(300 K)are found to be 1.55 W mK^(−1) in the X-axis direction(xx-direction)and 3.82 W mK^(−1)in the Y-axis direction(yy-direction),which means its anisotropy ratio reaches 1.46.Simultaneously,the TE performance of p-type and n-type doping 2D Ga2I2S2 also shows significant anisotropy,giving rise to the ZT peak values of p-type doping in xx-and yy-directions being 0.81 and 1.99,respectively,and those of n-type doping reach ultrahigh values of 7.12 and 2.89 at 300 K,which are obviously higher than the reported values for p-type and n-type doping ternary compound Sn2BiX(ZT∼1.70 and∼2.45 at 300 K)(2020 Nano Energy 67104283).This work demonstrates that 2D Ga_(2)I_(2)S_(2) has high anisotropic TE conversion efficiency and can also be used as a new potential room-temperature TE material.展开更多
As a zero-carbon fuel,hydrogen can be produced via electrochemical water splitting using clean electric energy by the hydrogen evolution reaction(HER)process.The ultimate goal of HER catalyst is to replace the expensi...As a zero-carbon fuel,hydrogen can be produced via electrochemical water splitting using clean electric energy by the hydrogen evolution reaction(HER)process.The ultimate goal of HER catalyst is to replace the expensive Pt metal benchmark with a cheap one with equivalent activities.In this work,we investigated the possibility of HER process on single-atom catalysts(SACs)doped on two-dimensional(2D)GaPS_(4)materials,which have a large intrinsic band gap that can be regulated by doping and tensile strain.Based on the machine learning regression analysis,we can expand the prediction of HER performance to more catalysts without expensive DFT calculation.The electron affinity and first ionization energy are the two most important descriptors related to the HER behavior.Furthermore,constrain molecular dynamics with solvation models and constant potentials were applied to understand the dynamics barrier of HER process of Pt SAC on GaPS_(4)materials.These findings not only provide important insights into the catalytic properties of single-atom catalysts on GaPS_(4)2D materials,but also provides theoretical guidance paradigm for exploration of new catalysts.展开更多
Using the global particle-swarm optimization method and density functional theory,we predict a new stable two-dimensional layered material:MgSiP_(2)with a low-buckled honeycomb lattice.Our HSE06 calculation shows that...Using the global particle-swarm optimization method and density functional theory,we predict a new stable two-dimensional layered material:MgSiP_(2)with a low-buckled honeycomb lattice.Our HSE06 calculation shows that MgSiP_(2)is an indirect-gap semiconductor with a band-gap of 1.20 eV,closed to that of bulk silicon.More remarkably,MgSiP_(2)exhibits worthwhile anisotropy along with electron and hole carrier mobility.A ultrahigh electron mobility is even up to 1.29×10^(4)cm^(2)V^(-1)s^(-1).while the hole mobility is nearly zero along the a direction.The large difference of the mobility between electron and hole together with the suitable band-gap suggest that MgSiP_(2)may be a good candidate for solar cell or photochemical catalysis material.Furthermore,we explore MgSiP_(2)as an anode for sodium-ion batte ries.Upon Na adsorption,the semiconducting MgSiP_(2)transforms to a metallic state,ensuring good electrical conductivity.A maximum theoretical capacity of 1406 mAh/g,a small volume change(within 9.5%),a small diffusion barrier(~0.16 eV)and low average open-circuit voltages(~0.15 V)were found fo r MgSiP_(2)as an anode for sodium-ion batteries.These results are helpful to deepen the understanding of MgSiP_(2)as a nanoelectronic device and a potential anode for Na-ion batteries.展开更多
Net-C18,a predicted two-dimensional(2D)graphene-like carbon allotrope,is investigated via first-principles calculations.Its space group is Pmmm.There are 18 carbon atoms per cell.Net-C18 has five-,six-,and eight-membe...Net-C18,a predicted two-dimensional(2D)graphene-like carbon allotrope,is investigated via first-principles calculations.Its space group is Pmmm.There are 18 carbon atoms per cell.Net-C18 has five-,six-,and eight-membered rings.Net-C18 may be formed by adding even pairs of carbon atoms on the top of hexagons to reconstruct new five-and eight-membered rings,extending the strategy of Haeckelite.Compared to that of graphene(-9.28 e V atom^(-1)),the total energy of net-C18(-9.15 e V atom^(-1))is only 0.13 e V atom^(-1)higher,revealing that net-C18 is energetically metastable.The calculations of phonon and ab initio molecular dynamics(AIMD)demonstrate dynamical and thermal stability of net-C18.The independent elastic constants of net-C18 meet the criterial for the mechanical stability of 2D structure.Its in-plane stiffness along x or y axis is comparably large.The AIMD results reveal that net-C18 has good thermal stability at 1500 K.The band structure also demonstrates that it is metallic.Furthermore,the diffusion of Li atoms on net-C18 has a low energy barrier(0.32 e V),and net-C18 has a low open-circuit voltage(0.024 V)and a high theoretical specific capacity(403 m Ah g^(-1)).Thus,net-C18 may provide high-temperature resistant,flexible electrode in electronics and a promising metallic anode in lithium-ion battery.The proposed formation of net-C18 may open a new pattern defect for the designs of new carbon allotropes.展开更多
Two-dimensional(2D) layered perovskites have emerged as potential alternates to traditional three-dimensional(3D)analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been ...Two-dimensional(2D) layered perovskites have emerged as potential alternates to traditional three-dimensional(3D)analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been spent on manipulating the interlayer organic spacing cation to improve the photovoltaic properties of Dion–Jacobson(DJ) perovskites. In this work, a serious of cycloalkane(CA) molecules were selected as the organic spacing cation in 2D DJ perovskites, which can widely manipulate the optoelectronic properties of the DJ perovskites. The underlying relationship between the CA interlayer molecules and the crystal structures, thermodynamic stabilities, and electronic properties of 58 DJ perovskites has been investigated by using automatic high-throughput workflow cooperated with density-functional(DFT) calculations.We found that these CA-based DJ perovskites are all thermodynamic stable. The sizes of the cycloalkane molecules can influence the degree of inorganic framework distortion and further tune the bandgaps with a wide range of 0.9–2.1 eV.These findings indicate the cycloalkane molecules are suitable as spacing cation in 2D DJ perovskites and provide a useful guidance in designing novel 2D DJ perovskites for optoelectronic applications.展开更多
In this paper,we report,for the first time,on the electrochemical catalytic activity of 2D titanium carbonitride MXene for hydrogen evolution reaction(HER).According to our study,2D titanium carbonitride exhibited muc...In this paper,we report,for the first time,on the electrochemical catalytic activity of 2D titanium carbonitride MXene for hydrogen evolution reaction(HER).According to our study,2D titanium carbonitride exhibited much higher electrocatalytic activity than its carbide analogues,achieving an onset overpotential of 53 mV and Tafel slope of 86 mV dec^(-1),superior to the titanium carbide with onset overpotential of 649 mV and Tafel slope of 303 mV dec^(-1).The obtained onset overpotential for 2D titanium carbonitride is lower than those of all the reported transition metal carbides MXene catalysts without additives,so far.Density functional theory calculations were conducted to further understand the electrochemical performance.The calculation results show that a greater number of occupied states are active for Ti_(3)CNO_(2),revealing free energy for the adsorption of atomic hydrogen closer to 0 than that of Ti_(3)C_(2)O_(2).Both experimental and calculation studies demonstrate the excellent electrocatalytic behavior of titanium carbonitride.The investigation of 2D titanium carbonitride opens up a promising paradigm for the conscious design of high-performance non-precious metal catalyst for hydrogen generation.展开更多
The two-dimensional(2D)ferromagnetic materials and the related van der Waals homostructures have attracted considerable interest,while the 2D antiferromagnetic material has not yet been reported.Based on first-princip...The two-dimensional(2D)ferromagnetic materials and the related van der Waals homostructures have attracted considerable interest,while the 2D antiferromagnetic material has not yet been reported.Based on first-principles calculations,we investigate both electronic structures and magnetic orderings of bulk and monolayer of chromium diiodides(CrI2).We demonstrate a counter-intuitive fact that the ground state of the free-standing monolayer of CrI2 is antiferromagnetic though the bulk possesses macroscopic ferromagnetic ordering.The interlayer interaction remains antiferromagnetic up to few-layer scenarios.The unique feature of CrI2 makes it an ideal workbench to investigate the relation between magnetic couplings and interlayer van der Waals interactions,and may offer an opportunity to 2D antiferromagnetic spintronic devices.展开更多
Two-dimensional(2D)magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices.Here,by the first-principles calculations,we propos...Two-dimensional(2D)magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices.Here,by the first-principles calculations,we propose a twodimensional ferromagnetic material with high Curie temperature,manganese tetranitride MnN4monolayer,which is a square-planar lattice made up of only one layer of atoms.The structure is demonstrated to be stable by the phonon spectra and the molecular dynamic simulations,and the stability is ascribed to theπ–d conjugation betweenπorbital of N=N bond and d orbital of Mn.More interestingly,the MnN_(4)monolayer displays robust 2D ferromagnetism,which originates from the strong exchange couplings between Mn atoms due to theπ–d conjugation.The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.展开更多
Using first-principles calculations based on density functional theory,we have systematically studied the influence of in-plane lattice constant and thickness of slabs on the concentration and distribution of two-dime...Using first-principles calculations based on density functional theory,we have systematically studied the influence of in-plane lattice constant and thickness of slabs on the concentration and distribution of two-dimensional hole gas(2 DHG)in AlN/GaN superlattices.We show that the increase of in-plane lattice constant would increase the concentration of 2 DHG at interfaces and decrease the valence band offset,which may lead to a leak of current.Increasing the thickness of AlN and/or decreasing the thickness of GaN would remarkably strengthen the internal field in GaN layer,resulting in better confinement of 2 DHG at AlN/GaN interfaces.Therefore,a moderate larger in-plane lattice constant and thicker AlN layer could improve the concentration and confinement of 2 DHG at AlN/GaN interfaces.Our study could serve as a guide to control the properties of 2 DHG at Ⅲ-nitride interfaces and help to optimize the performance of p-type nitride-based devices.展开更多
Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomen...Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomenon has been discovered in more altermagnetic materials.In this work,we explore two-dimensional altermagnetic materials by studying two series of two-dimensional magnets,including MF4 with M covering all 3d and 4d transition metal elements,as well as TS2 with T=V,Cr,Mn,Fe.Through the magnetic symmetry operation of RuF4 and MnS2,it is verified that breaking the time inversion is a necessary condition for spin splitting.Based on symmetry analysis and first-principles calculations,we find that the electronic bands and magnon dispersion experience alternating spin splitting along the same path.This work paves the way for exploring altermagnetism in two-dimensional materials.展开更多
Based on first-principles density functional theory calculation,we discover a novel form of spin-orbit(SO)splitting in two-dimensional(2D)heterostructures composed of a single Bi(111)bilayer stacking with a 2D semicon...Based on first-principles density functional theory calculation,we discover a novel form of spin-orbit(SO)splitting in two-dimensional(2D)heterostructures composed of a single Bi(111)bilayer stacking with a 2D semiconducting In_(2)Se_(2) or a 2D ferroelectricα-In_(2)Se_(3) layer.Such SO splitting has a Rashba-like but distinct spin texture in the valence band around the maximum,where the chirality of the spin texture reverses within the upper spin-split branch,in contrast to the conventional Rashba systems where the upper branch and lower branch have opposite chirality solely in the region below the band crossing point.The ferroelectric nature ofα-In_(2)Se_(3) further enables the tuning of the spin texture upon the reversal of the electric polarization with the application of an external electric field.Detailed analysis based on a tight-binding model reveals that such SO splitting texture results from the interplay of complex orbital characters and substrate interaction.This finding enriches the diversity of SO splitting systems and is also expected to promise for spintronic applications.展开更多
By using first-principles electronic structure calculations,we propose a two-dimensional ferromagnetic semiconductor Li_(2)NiSe_(2)with a Curie temperature above 200 K.The structure of monolayer Li_(2)NiSe_(2)is dynam...By using first-principles electronic structure calculations,we propose a two-dimensional ferromagnetic semiconductor Li_(2)NiSe_(2)with a Curie temperature above 200 K.The structure of monolayer Li_(2)NiSe_(2)is dynamically stable,which is derived from the synthesized prototype compound Li_(2)Ni O_(2)and can be denoted as Li-decorated 1T-type NiSe_(2).The Ni–Se–Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms,which can be understood in the frame of the Goodenough–Kanamori–Anderson(GKA)rules.Our systematic study of monolayer Li_(2)NiSe_(2)enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.展开更多
As electrodes,two-dimensio nal materials show special advantages including the infinite planar lengths,broad electrochemical window,large surface-volume ratio,and much exposed active sites.In theory,the two-dimensiona...As electrodes,two-dimensio nal materials show special advantages including the infinite planar lengths,broad electrochemical window,large surface-volume ratio,and much exposed active sites.In theory,the two-dimensional materials consist of the elements with high electronegativity may absorb more Na atoms,resulting in a high battery storage capacity.Based on the above idea,we selected the two dimensional metallic PS2 with 1 T-Type structure as an anode material,and explored its potential applications as an electrode material for Na-ion battery through first-principle calculations.As we expected,when two dimensional PS2 is used as an anode in Na-ion battery,it can adsorb maximum three layers of sodium atoms on both sides of the monolayer,resulting in a maximum theoretical capacity of 1692 mAh/g.Furthermore,it also possesses a rather small sodium diffusion barrier of 0.17 eV,a low average open-circuit voltage of 0.18 V,and a relatively small lattice changes within 13% during the intercalation of Na.These results suggested that the two dimensional PS2 is a potentially excellent Na-ion battery anode.Our idea of designing two-dimensional anode materials with high storage capacity may provide some references for designing the next generation anode materials of metal-ion batteries.展开更多
Successful synthesis of single iron-phthalocyanie （FePc） framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the dive...Successful synthesis of single iron-phthalocyanie （FePc） framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects ＆ore chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non- metal atom adsorption, the magnetic moment could be changed from 2 ~tB to 0, 1, 2, and 3 ~tB per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.展开更多
GaTe is a two-dimensionalⅢ-Ⅵsemiconductor with suitable direct bandgap of~1.65 eV and high photoresponsivity,which makes it a promising candidate for optoelectronic applications.GaTe exists in two crystalline phases...GaTe is a two-dimensionalⅢ-Ⅵsemiconductor with suitable direct bandgap of~1.65 eV and high photoresponsivity,which makes it a promising candidate for optoelectronic applications.GaTe exists in two crystalline phases:monoclinic(m-GaTe,with space group C2/m)and hexagonal(h-GaTe,with space group P63/mmc).The phase transition between the two phases was reported under temperature-varying conditions,such as annealing,laser irradiation,etc.The explicit phase transition temperature and energy barrier during the temperature-induced phase transition have not been explored.In this work,we present a comprehensive study of the phase transition process by using first-principles energetic and phonon calculations within the quasi-harmonic approximation framework.We predicted that the phase transition from h-GaTe to m-GaTe occurs at the temperature decreasing to 261 K.This is in qualitative agreement with the experimental observations.It is a two-step transition process with energy barriers 199 meV and 288 meV,respectively.The relatively high energy barriers demonstrate the irreversible nature of the phase transition.The electronic and phonon properties of the two phases were further investigated by comparison with available experimental and theoretical results.Our results provide insightful understanding on the process of temperature-induced phase transition of GaTe.展开更多
As a constituent element of amino acids,nitrogen plays an important role in nourishing plants,animals and other forms of life.Although the atmosphere is rich in nitrogen gas(N_(2)),the highly inert N≡N bond makes it ...As a constituent element of amino acids,nitrogen plays an important role in nourishing plants,animals and other forms of life.Although the atmosphere is rich in nitrogen gas(N_(2)),the highly inert N≡N bond makes it difficult for most organisms to directly utilize N_(2).The supply of nitrogen in the biological chain mainly depends on the slow conversion of N_(2) to ammonia(NH3)by biological nitrogen fixation[1].展开更多
文摘This paper introduces a software specially in calculating the contribution rate of machanization in agriculture by usng economy math method,computer technology and Visual Basic 6.0 version.The software package has friendly interface,simple operating way and accurate,feasible calculating method.It greatly changes the condition in the past which had considerable lots of data and miscellaneous and trivial methods,which were even hard to seek answer.So it has very high practicl value.
基金financially supported by National Natural Science Foundation of China(No.22275149)Fundamental Research Funds for the Central Universities(No.SWU118105)the Next-Generation Advanced Energy Materials Program of BatteroTech Co.,Ltd.
文摘We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-of-plane negative Poisson's ratio(NPR)phenomenon,originating from its special sawtooth-like structure.The absolute value of the NPR decreases as the number of layers increases.The adsorption of volatile organic compounds(VOCs)including CH_(2)O,C_(2)H_(3)Cl and C_(6)H_(6)by AlO_(2)exhibit small adsorption distance,large adsorption energy,large charge transfer and significant density of states(DOS)changes,indicating the presence of strong interactions.The desorption time of each gas molecule on the AlO_(2)surface is also evaluated,and the results further suggest that the desorption of VOCs can be controlled by changing the temperature to achieve the recycling of AlO_(2).These interesting properties make 2D AlO_(2)a promising material for electronic,mechanical and sensing applications for VOCs.
基金supported by the National Nat-ural Science Foundation of China(Nos.62174122,U2241244,and 52302046)Major Program(JD)of Hubei Province(No.2023BAA008)+2 种基金the Fundamental Research Funds for the Central Universities(Nos.2042023kf0116 and 2042023kf1041)the Guangdong Basic and Applied Basic Research Foundation(Nos.2024A1515011764 and 2024A1515010383)the Open Fund of Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration(Wuhan University)(No.EMPI2023016).
文摘The surface transfer doping model has been extensively adopted as a mechanism to account for the generation of hole accumulation layers below hydrogen-terminated diamond(H-diamond)surfaces.To achieve effective surface transfer doping,surface electron acceptor materials with high electron affinity(EA)are required to produce a high density of two-dimensional hole gas(2DHG)on the H-diamond subsurface.We have established ingenious theoretical models to demonstrate that even if these solid materials do not have a high EA value,they remain capable of absorbing electrons from the H-diamond surface by forming a negatively charged interface to act as a surface electron acceptor in the surface transfer doping model.Our calculations,particularly for the local density of states,provide compelling evidence that the effect of an interface with negative charges induces an upward band bending on the H-diamond side.Furthermore,the valence band maximum of the diamond atoms at the interface crosses the Fermi level,giving rise to strong surface transfer p-type doping.These results give a strong theoretical interpretation of the origin of 2DHG on H-diamond surfaces.The proposed guidelines contribute to further improvements in the performance of 2DHG H-diamond field effect transistors.
基金financially supported by the National Natural Science Foundation of China(No.52171141)the Fund of Natural Science Special(Special Post)Research Foundation of Guizhou University(No.2023-032)the Fund of Research Foundation of Guizhou University(No.2024-33)
文摘Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN_(2)s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN_(2)s and t-TMN_(2)s structures,we identified 8 TMN_(2)s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN_(2),h-ZrN_(2)and h-HfN_(2)arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μ_(e)andμ_(h))of these three structures exceed 1×10^(4)and1×10^(3)cm^(2)·V^(-1)·s^(-1),respectively.Especially,theμeof h-TiN_(2)amounts to 2.5×10^(4)cm^(2)·V^(-1)·s^(-1),and theμhof h-ZrN_(2)reaches to 7.7×10^(3)cm^(2)·V^(-1)·s^(-1).Importantly,unlike the MoS_(2)system,h-TMN_(2)forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN_(2)highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices.
基金support from the National Natural Science Foundation of China[51720105007,52076031,11602149,51806031,52176166]the Fundamental Research Funds for the Central Universities[DUT19RC(3)006]the computing resources from the Supercomputer Center of Dalian University of Technology and RWTH Aachen University under project 3357.
文摘Two-dimensional(2D)thermoelectric(TE)materials have been widely developed;however,some 2D materials exhibit isotropic phonon,electron transport properties,and poor TE performance,which limit their application scope.Thus,exploring excellent anisotropic and ultrahigh-performance TE materials are very warranted.Herein,we first investigate the phonon thermal and TE properties of a novel 2D-connectivity ternary compound named Ga2I2S2.This paper comprehensively studies the phonon dispersion,phonon anharmonicity,lattice thermal conductivity,electronic structure,carrier mobility,Seebeck coefficient,electrical conductivity,and the dimensionless figure of merit(ZT)versus carrier concentration for 2D Ga_(2)I_(2)S_(2).We conclude that the in-plane lattice thermal conductivities of Ga_(2)I_(2)S_(2) at room temperature(300 K)are found to be 1.55 W mK^(−1) in the X-axis direction(xx-direction)and 3.82 W mK^(−1)in the Y-axis direction(yy-direction),which means its anisotropy ratio reaches 1.46.Simultaneously,the TE performance of p-type and n-type doping 2D Ga2I2S2 also shows significant anisotropy,giving rise to the ZT peak values of p-type doping in xx-and yy-directions being 0.81 and 1.99,respectively,and those of n-type doping reach ultrahigh values of 7.12 and 2.89 at 300 K,which are obviously higher than the reported values for p-type and n-type doping ternary compound Sn2BiX(ZT∼1.70 and∼2.45 at 300 K)(2020 Nano Energy 67104283).This work demonstrates that 2D Ga_(2)I_(2)S_(2) has high anisotropic TE conversion efficiency and can also be used as a new potential room-temperature TE material.
基金supported by the National Natural Science Foundation of China (Grant No.12164009),which is received by Xuefei Liuthe Guizhou Science and Technology Foundation-ZK[2022]General 308,which is received by Xuefei Liu+2 种基金Top scientific and technological talents in Guizhou Province of Qian Jiaoji[2022]No.078,which is received by Xuefei LiuGraduate Research Fund Project of Guizhou Province (YJSKYJJ[2021]088),which is received by Tianyun Liuthe Haihe Laboratory of Sustainable Chemical Transformation for financial support。
文摘As a zero-carbon fuel,hydrogen can be produced via electrochemical water splitting using clean electric energy by the hydrogen evolution reaction(HER)process.The ultimate goal of HER catalyst is to replace the expensive Pt metal benchmark with a cheap one with equivalent activities.In this work,we investigated the possibility of HER process on single-atom catalysts(SACs)doped on two-dimensional(2D)GaPS_(4)materials,which have a large intrinsic band gap that can be regulated by doping and tensile strain.Based on the machine learning regression analysis,we can expand the prediction of HER performance to more catalysts without expensive DFT calculation.The electron affinity and first ionization energy are the two most important descriptors related to the HER behavior.Furthermore,constrain molecular dynamics with solvation models and constant potentials were applied to understand the dynamics barrier of HER process of Pt SAC on GaPS_(4)materials.These findings not only provide important insights into the catalytic properties of single-atom catalysts on GaPS_(4)2D materials,but also provides theoretical guidance paradigm for exploration of new catalysts.
基金supported by Henan Joint Funds of the National Natural Science Foundation of China(Nos.U1904179,U1404608 and U1404216)the National Natural Science Foundation of China(No.21603109)the Key Science Fund of Educational Department of Henan Province of China(No.20B140010)。
文摘Using the global particle-swarm optimization method and density functional theory,we predict a new stable two-dimensional layered material:MgSiP_(2)with a low-buckled honeycomb lattice.Our HSE06 calculation shows that MgSiP_(2)is an indirect-gap semiconductor with a band-gap of 1.20 eV,closed to that of bulk silicon.More remarkably,MgSiP_(2)exhibits worthwhile anisotropy along with electron and hole carrier mobility.A ultrahigh electron mobility is even up to 1.29×10^(4)cm^(2)V^(-1)s^(-1).while the hole mobility is nearly zero along the a direction.The large difference of the mobility between electron and hole together with the suitable band-gap suggest that MgSiP_(2)may be a good candidate for solar cell or photochemical catalysis material.Furthermore,we explore MgSiP_(2)as an anode for sodium-ion batte ries.Upon Na adsorption,the semiconducting MgSiP_(2)transforms to a metallic state,ensuring good electrical conductivity.A maximum theoretical capacity of 1406 mAh/g,a small volume change(within 9.5%),a small diffusion barrier(~0.16 eV)and low average open-circuit voltages(~0.15 V)were found fo r MgSiP_(2)as an anode for sodium-ion batteries.These results are helpful to deepen the understanding of MgSiP_(2)as a nanoelectronic device and a potential anode for Na-ion batteries.
基金financially supported by Fundamental Research Funds for the Central Universities(Grant No.XDJK2019AA002 and XDJK2017A002)Chongqing Key Laboratory for Advanced Materials&Technologies of Clean Energies(Grant No.JJNY202001 and JJNY201902)
文摘Net-C18,a predicted two-dimensional(2D)graphene-like carbon allotrope,is investigated via first-principles calculations.Its space group is Pmmm.There are 18 carbon atoms per cell.Net-C18 has five-,six-,and eight-membered rings.Net-C18 may be formed by adding even pairs of carbon atoms on the top of hexagons to reconstruct new five-and eight-membered rings,extending the strategy of Haeckelite.Compared to that of graphene(-9.28 e V atom^(-1)),the total energy of net-C18(-9.15 e V atom^(-1))is only 0.13 e V atom^(-1)higher,revealing that net-C18 is energetically metastable.The calculations of phonon and ab initio molecular dynamics(AIMD)demonstrate dynamical and thermal stability of net-C18.The independent elastic constants of net-C18 meet the criterial for the mechanical stability of 2D structure.Its in-plane stiffness along x or y axis is comparably large.The AIMD results reveal that net-C18 has good thermal stability at 1500 K.The band structure also demonstrates that it is metallic.Furthermore,the diffusion of Li atoms on net-C18 has a low energy barrier(0.32 e V),and net-C18 has a low open-circuit voltage(0.024 V)and a high theoretical specific capacity(403 m Ah g^(-1)).Thus,net-C18 may provide high-temperature resistant,flexible electrode in electronics and a promising metallic anode in lithium-ion battery.The proposed formation of net-C18 may open a new pattern defect for the designs of new carbon allotropes.
基金supported by the National Natural Science Foundation of China (Grant No. 62004080)the Postdoctoral Innovative Talents Supporting Program (Grant No. BX20190143)the China Postdoctoral Science Foundation (Grant No. 2020M670834)。
文摘Two-dimensional(2D) layered perovskites have emerged as potential alternates to traditional three-dimensional(3D)analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been spent on manipulating the interlayer organic spacing cation to improve the photovoltaic properties of Dion–Jacobson(DJ) perovskites. In this work, a serious of cycloalkane(CA) molecules were selected as the organic spacing cation in 2D DJ perovskites, which can widely manipulate the optoelectronic properties of the DJ perovskites. The underlying relationship between the CA interlayer molecules and the crystal structures, thermodynamic stabilities, and electronic properties of 58 DJ perovskites has been investigated by using automatic high-throughput workflow cooperated with density-functional(DFT) calculations.We found that these CA-based DJ perovskites are all thermodynamic stable. The sizes of the cycloalkane molecules can influence the degree of inorganic framework distortion and further tune the bandgaps with a wide range of 0.9–2.1 eV.These findings indicate the cycloalkane molecules are suitable as spacing cation in 2D DJ perovskites and provide a useful guidance in designing novel 2D DJ perovskites for optoelectronic applications.
基金supported by Tulane University.M.K.acknowledges the support by the US Department of Energy under EPSCoR Grant No.DE-SC0012432 with additional support from the Louisiana Board of Regents.
文摘In this paper,we report,for the first time,on the electrochemical catalytic activity of 2D titanium carbonitride MXene for hydrogen evolution reaction(HER).According to our study,2D titanium carbonitride exhibited much higher electrocatalytic activity than its carbide analogues,achieving an onset overpotential of 53 mV and Tafel slope of 86 mV dec^(-1),superior to the titanium carbide with onset overpotential of 649 mV and Tafel slope of 303 mV dec^(-1).The obtained onset overpotential for 2D titanium carbonitride is lower than those of all the reported transition metal carbides MXene catalysts without additives,so far.Density functional theory calculations were conducted to further understand the electrochemical performance.The calculation results show that a greater number of occupied states are active for Ti_(3)CNO_(2),revealing free energy for the adsorption of atomic hydrogen closer to 0 than that of Ti_(3)C_(2)O_(2).Both experimental and calculation studies demonstrate the excellent electrocatalytic behavior of titanium carbonitride.The investigation of 2D titanium carbonitride opens up a promising paradigm for the conscious design of high-performance non-precious metal catalyst for hydrogen generation.
基金This work was supported by the National Natural Science Foundation of China(No.11404043)Graduate Research Innovation Project of Chongqing(No.CYS18253).
文摘The two-dimensional(2D)ferromagnetic materials and the related van der Waals homostructures have attracted considerable interest,while the 2D antiferromagnetic material has not yet been reported.Based on first-principles calculations,we investigate both electronic structures and magnetic orderings of bulk and monolayer of chromium diiodides(CrI2).We demonstrate a counter-intuitive fact that the ground state of the free-standing monolayer of CrI2 is antiferromagnetic though the bulk possesses macroscopic ferromagnetic ordering.The interlayer interaction remains antiferromagnetic up to few-layer scenarios.The unique feature of CrI2 makes it an ideal workbench to investigate the relation between magnetic couplings and interlayer van der Waals interactions,and may offer an opportunity to 2D antiferromagnetic spintronic devices.
基金the National Research and Development Program of China(Grant Nos.2016YFA0300503 and 2017YFA0302900)the National Natural Science Foundation of China(Grant Nos.12274458,11774420,and 11974194)the Research Funds of Renmin University of China(Grant No.20XNLG19).
文摘Two-dimensional(2D)magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices.Here,by the first-principles calculations,we propose a twodimensional ferromagnetic material with high Curie temperature,manganese tetranitride MnN4monolayer,which is a square-planar lattice made up of only one layer of atoms.The structure is demonstrated to be stable by the phonon spectra and the molecular dynamic simulations,and the stability is ascribed to theπ–d conjugation betweenπorbital of N=N bond and d orbital of Mn.More interestingly,the MnN_(4)monolayer displays robust 2D ferromagnetism,which originates from the strong exchange couplings between Mn atoms due to theπ–d conjugation.The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.
基金the National Key Research and Development Program of China(Grant No.2018YFB2202801)the National Natural Science Foundation of China(Grant No.12074369).
文摘Using first-principles calculations based on density functional theory,we have systematically studied the influence of in-plane lattice constant and thickness of slabs on the concentration and distribution of two-dimensional hole gas(2 DHG)in AlN/GaN superlattices.We show that the increase of in-plane lattice constant would increase the concentration of 2 DHG at interfaces and decrease the valence band offset,which may lead to a leak of current.Increasing the thickness of AlN and/or decreasing the thickness of GaN would remarkably strengthen the internal field in GaN layer,resulting in better confinement of 2 DHG at AlN/GaN interfaces.Therefore,a moderate larger in-plane lattice constant and thicker AlN layer could improve the concentration and confinement of 2 DHG at AlN/GaN interfaces.Our study could serve as a guide to control the properties of 2 DHG at Ⅲ-nitride interfaces and help to optimize the performance of p-type nitride-based devices.
基金the National Natural Science Foundation of China(Grant No.12004439)Hunan Province Postgraduate Research and Innovation Project(Grant No.CX20230229)the computational resources from the High Performance Computing Center of Central South University.
文摘Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomenon has been discovered in more altermagnetic materials.In this work,we explore two-dimensional altermagnetic materials by studying two series of two-dimensional magnets,including MF4 with M covering all 3d and 4d transition metal elements,as well as TS2 with T=V,Cr,Mn,Fe.Through the magnetic symmetry operation of RuF4 and MnS2,it is verified that breaking the time inversion is a necessary condition for spin splitting.Based on symmetry analysis and first-principles calculations,we find that the electronic bands and magnon dispersion experience alternating spin splitting along the same path.This work paves the way for exploring altermagnetism in two-dimensional materials.
基金Project supported by the Science Fund from the Ministry of Science and Technology of China(Grant Nos.2017YFA0204904 and 2019YFA0210004)the National Natural Science Foundation of China(Grant Nos.11674299 and 11634011)+2 种基金the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB30000000)the Fund of Anhui Initiative Program in Quantum Information Technologies(Grant No.AHY170000)the Fundamental Research Funds for the Central Universities,China(Grant No.WK3510000013).
文摘Based on first-principles density functional theory calculation,we discover a novel form of spin-orbit(SO)splitting in two-dimensional(2D)heterostructures composed of a single Bi(111)bilayer stacking with a 2D semiconducting In_(2)Se_(2) or a 2D ferroelectricα-In_(2)Se_(3) layer.Such SO splitting has a Rashba-like but distinct spin texture in the valence band around the maximum,where the chirality of the spin texture reverses within the upper spin-split branch,in contrast to the conventional Rashba systems where the upper branch and lower branch have opposite chirality solely in the region below the band crossing point.The ferroelectric nature ofα-In_(2)Se_(3) further enables the tuning of the spin texture upon the reversal of the electric polarization with the application of an external electric field.Detailed analysis based on a tight-binding model reveals that such SO splitting texture results from the interplay of complex orbital characters and substrate interaction.This finding enriches the diversity of SO splitting systems and is also expected to promise for spintronic applications.
基金the National Key Research and Development Program of China(Grant No.2019YFA0308603)the National Natural Science Foundation of China(Grant No.11934020).
文摘By using first-principles electronic structure calculations,we propose a two-dimensional ferromagnetic semiconductor Li_(2)NiSe_(2)with a Curie temperature above 200 K.The structure of monolayer Li_(2)NiSe_(2)is dynamically stable,which is derived from the synthesized prototype compound Li_(2)Ni O_(2)and can be denoted as Li-decorated 1T-type NiSe_(2).The Ni–Se–Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms,which can be understood in the frame of the Goodenough–Kanamori–Anderson(GKA)rules.Our systematic study of monolayer Li_(2)NiSe_(2)enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.
基金supported by the Henan Joint Funds of the National Natural Science Foundation of China(Nos.U1904179 and U1404608,21603109,U1404216)the National Natural Science Foundation of China(Nos.21603109,51501093)the Key Science Fund of Educational Department of Henan Province of China(No.20B140010)。
文摘As electrodes,two-dimensio nal materials show special advantages including the infinite planar lengths,broad electrochemical window,large surface-volume ratio,and much exposed active sites.In theory,the two-dimensional materials consist of the elements with high electronegativity may absorb more Na atoms,resulting in a high battery storage capacity.Based on the above idea,we selected the two dimensional metallic PS2 with 1 T-Type structure as an anode material,and explored its potential applications as an electrode material for Na-ion battery through first-principle calculations.As we expected,when two dimensional PS2 is used as an anode in Na-ion battery,it can adsorb maximum three layers of sodium atoms on both sides of the monolayer,resulting in a maximum theoretical capacity of 1692 mAh/g.Furthermore,it also possesses a rather small sodium diffusion barrier of 0.17 eV,a low average open-circuit voltage of 0.18 V,and a relatively small lattice changes within 13% during the intercalation of Na.These results suggested that the two dimensional PS2 is a potentially excellent Na-ion battery anode.Our idea of designing two-dimensional anode materials with high storage capacity may provide some references for designing the next generation anode materials of metal-ion batteries.
基金Project supported by the Research Fund of Taishan Scholar,China(Grant No.TSHW20101004)the Natural Science Foundation of Shandong Province,China(Grant No.ZR2010AM027)the National Natural Science Foundation of China(Grant No.11074100)
文摘Successful synthesis of single iron-phthalocyanie （FePc） framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects ＆ore chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non- metal atom adsorption, the magnetic moment could be changed from 2 ~tB to 0, 1, 2, and 3 ~tB per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.
基金Project supported by the National Natural Science Foundation of China(Grant No.62004080)Postdoctoral Innovative Talents Supporting Program(Grant No.BX20190143)+1 种基金China Postdoctoral Science Foundation(2020M670834)Jilin Province Science and Technology Development Program,China(Grant No.20190201016JC)。
文摘GaTe is a two-dimensionalⅢ-Ⅵsemiconductor with suitable direct bandgap of~1.65 eV and high photoresponsivity,which makes it a promising candidate for optoelectronic applications.GaTe exists in two crystalline phases:monoclinic(m-GaTe,with space group C2/m)and hexagonal(h-GaTe,with space group P63/mmc).The phase transition between the two phases was reported under temperature-varying conditions,such as annealing,laser irradiation,etc.The explicit phase transition temperature and energy barrier during the temperature-induced phase transition have not been explored.In this work,we present a comprehensive study of the phase transition process by using first-principles energetic and phonon calculations within the quasi-harmonic approximation framework.We predicted that the phase transition from h-GaTe to m-GaTe occurs at the temperature decreasing to 261 K.This is in qualitative agreement with the experimental observations.It is a two-step transition process with energy barriers 199 meV and 288 meV,respectively.The relatively high energy barriers demonstrate the irreversible nature of the phase transition.The electronic and phonon properties of the two phases were further investigated by comparison with available experimental and theoretical results.Our results provide insightful understanding on the process of temperature-induced phase transition of GaTe.
基金support in China by the Natural Science Foundation of Jiangsu Province of China(No.BK20190744)the National Natural Science Foundation of China(No.21903046)the Jiangsu Specially Appointed Professor Plan。
文摘As a constituent element of amino acids,nitrogen plays an important role in nourishing plants,animals and other forms of life.Although the atmosphere is rich in nitrogen gas(N_(2)),the highly inert N≡N bond makes it difficult for most organisms to directly utilize N_(2).The supply of nitrogen in the biological chain mainly depends on the slow conversion of N_(2) to ammonia(NH3)by biological nitrogen fixation[1].
