Recent advances in geoscience have underscored the critical role of abiogenic processes in petroleum formation,especially the formation and polymerization of methane.However,whether a direct carbon-H_(2) reaction can ...Recent advances in geoscience have underscored the critical role of abiogenic processes in petroleum formation,especially the formation and polymerization of methane.However,whether a direct carbon-H_(2) reaction can produce C_(2+)hydrocarbons(e.g.,ethane and propane)beyond methane remains an open question.Here,we demonstrate the direct synthesis of ethane and propane via reactions between amorphous carbon and H_(2) under upper mantle conditions(2-10 GPa and 800-1200℃).A systematic investigation reveals that increasing structural disorder in carbon precursors,from graphite to glassy carbon-Ⅱ and carbon black,enhances the production of C_(2)-C_(3) hydrocarbons.Through integrated X-ray diffraction and reverse Monte Carlo simulations,we establish that the continuous random atomic network structures in amorphous carbon enable one-step synthesis of heavy hydrocarbons with H_(2).These models establish a direct link between atomic-scale carbon structures and the one-step synthesis of C_(2+) hydrocarbons under H_(2)-rich,high-pressure,and high-temperature conditions—potentially revealing an efficient mechanism for the abiotic production of C_(2+) hydrocarbons in the upper mantle.展开更多
This paper demonstrates an intrinsic modulation of the cutoff wavelength in the spectra for solar selective absorbing coating based on high-entropy films.The(NiCuCrFeSi)N((NCCFS)N)films were deposited by a magnetron s...This paper demonstrates an intrinsic modulation of the cutoff wavelength in the spectra for solar selective absorbing coating based on high-entropy films.The(NiCuCrFeSi)N((NCCFS)N)films were deposited by a magnetron sputtering system.Rutherford backscattering spectroscopy analysis confirms the uniform composition and good homogeneity of these high-entropy films.The real and imaginary parts of the permittivity for the(NCCFS)N material are calculated on the basis of the reflectance spectral fitting results.A redshift cutoff wavelength of the reflectance spectrum with increasing nitrogen gas flow rate exists because of the different levels of dispersion when changing nitrogen content.To realize significant solar absorption,the film surface was reconstituted to match its impedance with air by designing a pyramid nanostructure metasurface.Compared with the absorptance of the as-deposited films,the designed metasurface obtains a significant improvement in solar absorption with the absorptance increasing from 0.74 to 0.99.The metasurfaces also show low mid-infrared emissions with thermal emittance that can be as low as 0.06.These results demonstrate a new idea in the design of solar selective absorbing surface with controllable absorptance and low infrared emission for high-efficiency photo-thermal conversion.展开更多
Electronic devices have become ubiquitous in our daily lives,leading to a surge in the use of microwave absorbers and wearable sensor devices across various sectors.A prime example of this trend is the aramid nanofibe...Electronic devices have become ubiquitous in our daily lives,leading to a surge in the use of microwave absorbers and wearable sensor devices across various sectors.A prime example of this trend is the aramid nanofibers/polypyrrole/nickel(APN)aerogels,which serve dual roles as both microwave absorbers and pressure sensors.In this work,we focused on the preparation of aramid nanofibers/polypyrrole(AP15)aerogels,where the mass ratio of aramid nanofibers to pyrrole was 1:5.We employed the oxidative polymerization method for the preparation process.Following this,nickel was thermally evaporated onto the surface of the AP15 aerogels,resulting in the creation of an ultralight(9.35 mg·cm^(-3)).This aerogel exhibited a porous structure.The introduction of nickel into the aerogel aimed to enhance magnetic loss and adjust impedance matching,thereby improving electromagnetic wave absorption performance.The minimum reflection loss value achieved was-48.7 dB,and the maximum effective absorption bandwidth spanned 8.42 GHz with a thickness of 2.9 mm.These impressive metrics can be attributed to the three-dimensional network porous structure of the aerogel and perfect impedance matching.Moreover,the use of aramid nanofibers and a three-dimensional hole structure endowed the APN aerogels with good insulation,flame-retardant properties,and compression resilience.Even under a compression strain of 50%,the aerogel maintained its resilience over 500 cycles.The incorporation of polypyrrole and nickel particles further enhanced the conductivity of the aerogel.Consequently,the final APN aerogel sensor demonstrated high sensitivity(10.78 kPa-1)and thermal stability.In conclusion,the APN aerogels hold significant promise as ultra-broadband microwave absorbers and pressure sensors.展开更多
Silicon carbide nanotubes(SiCNTs) have broad application prospects in the field of micro-nanodevices due to their excellent physical properties. Based on first-principles, the difference between optical properties of ...Silicon carbide nanotubes(SiCNTs) have broad application prospects in the field of micro-nanodevices due to their excellent physical properties. Based on first-principles, the difference between optical properties of SiCNTs where C atom or Si atom is replaced by group-V element is studied. The results show that the optical absorptions of SiCNTs doped by different elements are significantly different in the band of 600 nm–1500 nm. The differences in photoconductivity, caused by different doping elements, are reflected mainly in the band above 620 nm, the difference in dielectric function and refractive index of SiCNTs are reflected mainly in the band above 500 nm. Further analysis shows that SiCNTs doped with different elements change their band structures, resulting in the differences among their optical properties. The calculation of formation energy shows that SiCNTs are more stable when group-V element replaces Si atom, except N atom. These research results will be beneficial to the applications of SiC nanomaterials in optoelectronic devices and provide a theoretical basis for selecting the SiCNTs' dopants.展开更多
The high carrier mobility and long diffusion length of perovskite material have been regarded because of its excellent photovoltaic performance. However, many studies have shown that a diffusion length longer than 1 ...The high carrier mobility and long diffusion length of perovskite material have been regarded because of its excellent photovoltaic performance. However, many studies have shown that a diffusion length longer than 1 μm and higher carrier mobility have no positive effect on the cells' performance. Studies of organic solar cells have demonstrated the existence of an optimal mobility value, while systematic research of the carrier mobility in the PSCs is very rare. To make these questions clear, the effect of carrier mobility on perovskite solar cells' performance is studied in depth in this paper by simulation.Our study shows that the optimal mobility value of the charge transportation layer and absorption layer are influenced by both doping concentration and layer thickness. The appropriate carrier mobility can reduce the carrier recombination rate and enhance the carrier concentration, thus improving the cells' performance. A high efficiency of 27.39% is obtained in the simulated cell with the combination of the optimized parameters in the paper.展开更多
Noble metal nanorough surfaces that support strong surface-enhanced Raman scattering （SERS） is widely applied in the practical detection of organic molecules. A low-cost, large-area, and environment-friendly SERS-ac...Noble metal nanorough surfaces that support strong surface-enhanced Raman scattering （SERS） is widely applied in the practical detection of organic molecules. A low-cost, large-area, and environment-friendly SERS-active substrate was acquired by sputtering inexpensive copper （Cu） on natural dragonfly wing （DW） with an easily controlled way of magnetron sputtering. By controlling the sputtering time of the fabrication of Cu on the DW, the performance of the SERS substrates was greatly improved. The SERS-active substrates, obtained at the optimal sputtering time （50 min）, showed a low detection limit （10-6M ） to 4-aminothiophenol （4-ATP）, a high average enhancement factor （EF, 1.98 x10^4）, excellent signal uniformity, and good reproducibility. In addition, the results of the 3D finite-difference time-domain （3D- FDTD） simulation illustrated that the SERS-active substrates provided high-density ＂hot spots＂, leading to a large SERS enhancement.展开更多
The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist some key residues that mediate and control the functional motions of proteins in the allosteric ...The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist some key residues that mediate and control the functional motions of proteins in the allosteric process.In the present work,the perturbation-response scanning method developed by our group was combined with the molecular dynamics(MD)simulation to identify the key residues controlling the functional movement of proteins.In our method,a physical quantity that is directly related to protein specific function was introduced,and then based on the MD simulation trajectories,the perturbation-response scanning method was used to identify the key residues for functional motions,in which the residues that highly correlated with the fluctuation of the function-related quantity were identified as the key residues controlling the specific functional motions of the protein.Two protein systems,i.e.,the heat shock protein 70 and glutamine binding protein,were selected as case studies to validate the effectiveness of our method.Our calculated results are in good agreement with the experimental results.The location of the key residues in the two proteins are similar,indicating the similar mechanisms behind the performance of their biological functions.展开更多
Gaussian network model(GNM)is an efficient method to investigate the structural dynamics of biomolecules.However,the application of GNM on RNAs is not as good as that on proteins,and there is still room to improve the...Gaussian network model(GNM)is an efficient method to investigate the structural dynamics of biomolecules.However,the application of GNM on RNAs is not as good as that on proteins,and there is still room to improve the model.In this study,two novel approaches,named the weighted GNM(wGNM)and the force-constant-decayed GNM(fcdGNM),were proposed to enhance the performance of ENM in investigating the structural dynamics of RNAs.In wGNM,the force constant for each spring is weighted by the number of interacting heavy atom pairs between two nucleotides.In fcdGNM,all the pairwise nucleotides were connected by springs and the force constant decayed exponentially with the separate distance of the nucleotide pairs.The performance of these two proposed models was evaluated by using a non-redundant RNA structure database composed of 51 RNA molecules.The calculation results show that both the proposed models outperform the conventional GNM in reproducing the experimental B-factors of RNA structures.Compared with the conventional GNM,the Pearson correlation coefficient between the predicted and experimental B-factors was improved by 9.85%and 6.76%for wGNM and fcdGNM,respectively.Our studies provide two candidate methods for better revealing the dynamical properties encoded in RNA structures.展开更多
Spin-valley polarization and bandgap regulation are critical in the developing of quantum devices.Here,by employing the density functional theory,we investigate the effects of stacking form,thickness and magnetic mome...Spin-valley polarization and bandgap regulation are critical in the developing of quantum devices.Here,by employing the density functional theory,we investigate the effects of stacking form,thickness and magnetic moment in the electronic structures of WSe_(2)–MoS_(2)heterostructures.Calculations show that spin-valley polarization maintains in all situations.Increasing thickness of 2H-MoS_(2)not only tunes the bandgap but also changes the degeneracy of the conduction band minimums(CBM)at K/K_(1) points.Gradual increase of micro magnetic moment tunes the bandgap and raises the valence band maximums(VBM)atΓpoint.In addition,the regulation of band gap by the thickness of 2H-MoS_(2)and introduced magnetic moment depends on the stacking type.Results suggest that WSe_(2)–MoS_(2)heterostructure supports an ideal platform for valleytronics applications.Our methods also give new ways of optical absorption regulation in spin-valley devices.展开更多
The adsorption properties of a magnesium porphyrin(MgP)molecule on Au(111)surface covered with up to three lay-ers of sodium chloride(NaCl)were investigated by means of first-principles calculations.The most stable ad...The adsorption properties of a magnesium porphyrin(MgP)molecule on Au(111)surface covered with up to three lay-ers of sodium chloride(NaCl)were investigated by means of first-principles calculations.The most stable adsorption configuration of MgP on the NaCl/Au(111)heterosurfaces was found to be at the Cl-top site with a 20°angle between the[110]lattice direction of NaCl and the Mg–N bond of the molecule.Compared with MgP molecule adsorbed on bare Au(111),the inclusion of NaCl lay-ers can lead to a significant decrease in the adsorption energy of the MgP molecule.The exis-tence of NaCl layers also reduced the charge transfer between the molecule and the surface.For heterosurfaces with two or three monolayers of NaCl,the charge transfer was almost com-pletely suppressed.The obtained partial density of states(PDOS)showed that hybridization between the electronic structures of the adsorbed MgP molecule and the metal surface can be significantly suppressed when NaCl layers were added.For the heterosurface with three lay-ers of NaCl,the PDOS around the Fermi level was almost identical with that of the free molecule,suggesting the electronic structure of the MgP molecule was nicely preserved.Influ-ence of the NaCl layers on the electronic structure of the MgP molecule was mainly found for molecular orbitals(MOs)away from the Fermi level as a result of the large band gap of the NaCl layers.展开更多
Micro-optical electromechanical systems(MOEMS)combine the merits of micro-electromechanical systems(MEMS)and micro-optics to enable unique optical functions for a wide range of advanced applications.Using simple exter...Micro-optical electromechanical systems(MOEMS)combine the merits of micro-electromechanical systems(MEMS)and micro-optics to enable unique optical functions for a wide range of advanced applications.Using simple external electromechanical control methods,such as electrostatic,magnetic or thermal effects,Si-based MOEMS can achieve precise dynamic optical modulation.In this paper,we will briefly review the technologies and applications of Si-based MOEMS.Their basic working principles,advantages,general materials and micromachining fabrication technologies are introduced concisely,followed by research progress of advanced Si-based MOEMS devices,including micromirrors/micromirror arrays,micro-spectrometers,and optical/photonic switches.Owing to the unique advantages of Si-based MOEMS in spatial light modulation and high-speed signal processing,they have several promising applications in optical communications,digital light processing,and optical sensing.Finally,future research and development prospects of Si-based MOEMS are discussed.展开更多
It is difficult to obtain nanoscale grain size and strong texture in hot-deformed magnets simultaneously,which is responsible for the low magnetic properties of nanocrystalline magnets.In this study,a strong texture w...It is difficult to obtain nanoscale grain size and strong texture in hot-deformed magnets simultaneously,which is responsible for the low magnetic properties of nanocrystalline magnets.In this study,a strong texture was realized in a nanocrystalline Nd-Fe-B magnet via a high-stress low-temperature rapid deformation.Strong texture formation is ascribed to the high stress,which promotes the preferential growth of grains by increasing strain energy anisotropy.The nanocrystalline formation is ascribed to the low deformation temperature(below the melting point of the Nd-rich phase)and short deformation time.The effects of deformation temperature and applied stresses on the microstructure and magnetic properties were investigated in detail.Thus,the highest maximum energy product of 43.3 MGOe is obtained.展开更多
Low dimensional semiconductors can be used for various electronic and optoelectronic devices because of their unique structure and property.In this work,one-dimensional Sb2 S3 nanowires(NWs)with high crystallinity wer...Low dimensional semiconductors can be used for various electronic and optoelectronic devices because of their unique structure and property.In this work,one-dimensional Sb2 S3 nanowires(NWs)with high crystallinity were grown via chemical vapor deposition(CVD)technique on SiO2/Si substrates.The Sb2 S3 NWs exhibited needle-like structures with inclined cross-sections.The lengths of Sb2S3 nanowires changed from 7 to 13μm.The photodetection properties of Sb2 S3 nanowires were comprehensively and systematically characterized.The Sb2S3 photodetectors show a broadband photoresponse ranging from ultraviolet(360 nm)to near-infrared(785 nm).An excellent specific detectivity of 2.1×10^(14)Jones,high external quantum efficiency of 1.5×10^(4)%,sensitivity of 2.2×10^(4)cm^(2)W^(-1)and short response time of less than 100 ms was achieved for the Sb2 S3 NW photodetectors.Moreover,the Sb2S3 NWs showed outstanding switch cycling stability that was beneficial to the practical applications.The high-quality Sb2S3 nanowires fabricated by CVD have great application potential in semiconductor and optoelectronic fields.展开更多
Defects engineering is an effective strategy for manipulating electromagnetic parameters and enhancing electromagnetic wave(EMW)absorption capacity.However,the relationship between them is not clear,especially in soli...Defects engineering is an effective strategy for manipulating electromagnetic parameters and enhancing electromagnetic wave(EMW)absorption capacity.However,the relationship between them is not clear,especially in solid solution structures.In this work,a series of(Cr_(1-x)V_(x))_(2)AlC MAX phase solid solutions with layered structure were prepared via tuning the ratio of Cr and V to explore their EMW absorption performance.The experimental results indicated that the doping of V atoms at the M-site could effectively regulate its impedance matching and EMW absorption properties by introducing appropriate numbers of defects in the crystal,such as twin boundaries,dislocations and lattice distortions.Among them,if Cr:V=3:1,Cr_(1.5)V_(0.5)AlC,as radar absorption materials,could reach a strong reflection loss of-51.8 dB at the frequency of 12.8 GHz under an ultra-thin thickness of 1.3 mm.The reflection loss value could attain-10 dB in a wide frequency range of 2.7-18 GHz and thickness range of 1-5 mm.In addition,after high temperature and acid-alkali immersion treatment,this sample still had good EMW absorption capability,and the effective absorption bandwidth was enhanced from 2.3 to 2.6 GHz after concentrated acid immersion or 3.1 GHz after concentrated alkali immersion.This work has great reference significance for the research and development of high-performance MAX-based EMW absorption materials in harsh environments.展开更多
Superionic and electride behaviors in materials,which induce a variety of exotic physical properties of ions and electrons,are of great importance both in fundamental research and for practical applications.However,th...Superionic and electride behaviors in materials,which induce a variety of exotic physical properties of ions and electrons,are of great importance both in fundamental research and for practical applications.However,their coexistence in hot alkali-metal borides has not been observed.In this work,we apply first-principles structure search calculations to identify eight Na-B compounds with host-vip structures,which exhibit a wide range of building blocks and interesting properties linked to the Na/B composition.Among the known borides,Na-rich Na9B stands out as the composition with the highest alkali-metal content,featuring vertex-and face-sharing BNa16 polyhedra.Notably,it exhibits electride characteristics and transforms into a superionic electride at 200 GPa and 2000 K,displaying unusual Na atomic diffusion behavior attributed to the modulation of the interstitial anion electrons.It demonstrates semiconductor behavior in the solid state,and metallic properties associated with Na 3p/3s states in the superionic and liquid regions.On the other hand,B-rich NaB7,consisting of a unique covalent B framework,is predicted to exhibit low-frequency phonon-mediated superconductivity with a T_(c) of 16.8 K at 55 GPa.Our work advances the understanding of the structures and properties of alkali-metal borides.展开更多
The optical properties of tri-group（B, Al, Ga, In） doped（6,6） SiC nanotubes（SiCNTs） are studied from first principles. The results show that the main absorption and dispersion of SiCNTs caused by the intrinsic t...The optical properties of tri-group（B, Al, Ga, In） doped（6,6） SiC nanotubes（SiCNTs） are studied from first principles. The results show that the main absorption and dispersion of SiCNTs caused by the intrinsic transition appear in the ultraviolet-visible region（below 500 nm）, and the tri-group doping increases the minimum dielectric constant value resulting in enhanced transmittance. In addition, the tri-group doping can introduce a weak absorption and dispersion region in the near-mid-infrared region, and the response peak blue shifts as the diameter of the doping atom increases. Comparative studies of reflectance, absorptivity, and transmittance show that the key factors affecting the transmittance of SiCNTs are reflectance（or refractive index） rather than absorption coefficient.展开更多
Based on the transport theory and the polarization relaxation model,the effects of hydrogen and hydroxyl passivation on the conductivity and dielectric properties of silicon carbide nanowires(SiCNWs)with different siz...Based on the transport theory and the polarization relaxation model,the effects of hydrogen and hydroxyl passivation on the conductivity and dielectric properties of silicon carbide nanowires(SiCNWs)with different sizes are numerically simulated.The results show that the variation trend of conductivity and band gap of passivated SiCNWs are opposite to the scenario of the size effect of bare SiCNWs.Among the influencing factors of conductivity,the carrier concentration plays a leading role.In the dielectric properties,the bare SiCNWs have a strong dielectric response in the blue light region,while passivated SiCNWs show a more obvious dielectric response in the far ultraviolet-light region.In particular,hydroxyl passivation produces a strong dielectric relaxation in the microwave band,indicating that hydroxyl passivated SiCNWs have a wide range of applications in electromagnetic absorption and shielding.展开更多
We investigate the ground-state phases and spin textures of spin-orbit-coupled dipolar pseudo-spin-1/2 Bose-Einstein condensates in a rotating two-dimensional toroidal potential.The combined effects of dipole-dipole i...We investigate the ground-state phases and spin textures of spin-orbit-coupled dipolar pseudo-spin-1/2 Bose-Einstein condensates in a rotating two-dimensional toroidal potential.The combined effects of dipole-dipole interaction(DDI),spin-orbit coupling(SOC),rotation,and interatomic interactions on the ground-state structures and topological defects of the system are analyzed systematically.For fixed SOC strength and rotation frequency,we provide a set of phase diagrams as a function of the DDI strength and the ratio between inter-and intra-species interactions.The system can show rich quantum phases including a half-quantum vortex,symmetrical(asymmetrical)phase with quantum droplets(QDs),asymmetrical segregated phase with hidden vortices(ASH phase),annular condensates with giant vortices,triangular(square)vortex lattice with QDs,and criss-cross vortex string lattice,depending on the competition between DDI and contact interaction.For given DDI strength and rotation frequency,the increase of the SOC strength leads to a structural phase transition from an ASH phase to a tetragonal vortex lattice then to a pentagonal vortex lattice and finally to a vortex necklace,which is also demonstrated by the momentum distributions.Without rotation,the interplay of DDI and SOC may result in the formation of a unique trumpet-shaped Bloch domain wall.In addition,the rotation effect is discussed.Furthermore,the system supports exotic topological excitations,such as a half-skyrmion(meron)string,triangular skyrmion lattice,skyrmion-halfskyrmion lattice,skyrmion-meron cluster,skyrmion-meron layered necklace,skyrmion-giant-skyrmion necklace lattice,and half-skyrmion-half-antiskyrmion necklace.展开更多
Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future...Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future.Thus, we systematically investigate the effects of different layer structures and strains on the electron–phonon coupling and phonon-limited mobility of SnO.The A2uphonon mode in the high-frequency region is the main contributor to the coupling with electrons for different layer structures.Moreover, the orbital hybridization of Sn atoms existing only in the bilayer structure changes the conduction band edge and conspicuously decreases the electron–phonon coupling, and thus the electronic transport performance of the bilayer is superior to that of other layers.In addition, the compressive strain of ε=-1.0% in the monolayer structure results in a conduction band minimum(CBM) consisting of two valleys at the Γ point and along the M–Γ line, and also leads to the intervalley electronic scattering assisted by the Eg(-1)mode.However, the electron–phonon coupling regionally transferring from high frequency A2uto low frequency Eg(-1)results in little change of mobility.展开更多
According to the one-dimensional quantum state distribution, carrier scattering, and fixed range hopping model, the structural stability and electron transport properties of N-, P-, and As-doped SiC nanowires(N-SiCNWs...According to the one-dimensional quantum state distribution, carrier scattering, and fixed range hopping model, the structural stability and electron transport properties of N-, P-, and As-doped SiC nanowires(N-SiCNWs, P-SiCNWs, and As-SiCNWs) are simulated by using the first principles calculations. The results show that the lattice structure of NSiCNWs is the most stable in the lattice structures of the above three kinds of doped SiCNWs. At room temperature,for unpassivated SiCNWs, the doping effect of P and As are better than that of N. After passivation, the conductivities of all doped SiCNWs increase by approximately two orders of magnitude. The N-SiCNW has the lowest conductivity. In addition, the N-, P-, As-doped SiCNWs before and after passivation have the same conductivity–temperature characteristics,that is, above room temperature, the conductivity values of the doped SiCNWs all increase with temperature increasing.These results contribute to the electronic application of nanodevices.展开更多
基金mainly supported by the Natural Science Foundation of China (Grant Nos. 52288102, 52090020, and 52372261)the Natural Science Foundation of Hebei Province (Grant No. E202403045)+1 种基金the S&T Program of Hebei (Grant No. 225A1102D)the Ministry of Education Chang Jiang Scholar Professor Program (Grant No. T2022241)
文摘Recent advances in geoscience have underscored the critical role of abiogenic processes in petroleum formation,especially the formation and polymerization of methane.However,whether a direct carbon-H_(2) reaction can produce C_(2+)hydrocarbons(e.g.,ethane and propane)beyond methane remains an open question.Here,we demonstrate the direct synthesis of ethane and propane via reactions between amorphous carbon and H_(2) under upper mantle conditions(2-10 GPa and 800-1200℃).A systematic investigation reveals that increasing structural disorder in carbon precursors,from graphite to glassy carbon-Ⅱ and carbon black,enhances the production of C_(2)-C_(3) hydrocarbons.Through integrated X-ray diffraction and reverse Monte Carlo simulations,we establish that the continuous random atomic network structures in amorphous carbon enable one-step synthesis of heavy hydrocarbons with H_(2).These models establish a direct link between atomic-scale carbon structures and the one-step synthesis of C_(2+) hydrocarbons under H_(2)-rich,high-pressure,and high-temperature conditions—potentially revealing an efficient mechanism for the abiotic production of C_(2+) hydrocarbons in the upper mantle.
基金the National Natural Science Foundation of China(Nos.51732001,U1832219,and 51972013)Beijing Natural Science Foundation(No.2182035)+1 种基金the Fundamental Research Funds for the Central Universities,the Program of China Scholarships Council(No.201806020161)the Academic Excellence Foundation of Beihang University(BUAA)for Ph.D.Students.
文摘This paper demonstrates an intrinsic modulation of the cutoff wavelength in the spectra for solar selective absorbing coating based on high-entropy films.The(NiCuCrFeSi)N((NCCFS)N)films were deposited by a magnetron sputtering system.Rutherford backscattering spectroscopy analysis confirms the uniform composition and good homogeneity of these high-entropy films.The real and imaginary parts of the permittivity for the(NCCFS)N material are calculated on the basis of the reflectance spectral fitting results.A redshift cutoff wavelength of the reflectance spectrum with increasing nitrogen gas flow rate exists because of the different levels of dispersion when changing nitrogen content.To realize significant solar absorption,the film surface was reconstituted to match its impedance with air by designing a pyramid nanostructure metasurface.Compared with the absorptance of the as-deposited films,the designed metasurface obtains a significant improvement in solar absorption with the absorptance increasing from 0.74 to 0.99.The metasurfaces also show low mid-infrared emissions with thermal emittance that can be as low as 0.06.These results demonstrate a new idea in the design of solar selective absorbing surface with controllable absorptance and low infrared emission for high-efficiency photo-thermal conversion.
基金The authors acknowledge the financial support from the National Natural Science Foundation of China(Nos.52071280 and 51972280)the Natural Science Foundation of Hebei Province,China(Nos.E2020203151 and E2022203208)+1 种基金the Research Program of the College Science&Technology of Hebei Province,China(No.ZD2020121)the Cultivation Project for Basic Research and Innovation of Yanshan University,China(No.2021LGZD016).
文摘Electronic devices have become ubiquitous in our daily lives,leading to a surge in the use of microwave absorbers and wearable sensor devices across various sectors.A prime example of this trend is the aramid nanofibers/polypyrrole/nickel(APN)aerogels,which serve dual roles as both microwave absorbers and pressure sensors.In this work,we focused on the preparation of aramid nanofibers/polypyrrole(AP15)aerogels,where the mass ratio of aramid nanofibers to pyrrole was 1:5.We employed the oxidative polymerization method for the preparation process.Following this,nickel was thermally evaporated onto the surface of the AP15 aerogels,resulting in the creation of an ultralight(9.35 mg·cm^(-3)).This aerogel exhibited a porous structure.The introduction of nickel into the aerogel aimed to enhance magnetic loss and adjust impedance matching,thereby improving electromagnetic wave absorption performance.The minimum reflection loss value achieved was-48.7 dB,and the maximum effective absorption bandwidth spanned 8.42 GHz with a thickness of 2.9 mm.These impressive metrics can be attributed to the three-dimensional network porous structure of the aerogel and perfect impedance matching.Moreover,the use of aramid nanofibers and a three-dimensional hole structure endowed the APN aerogels with good insulation,flame-retardant properties,and compression resilience.Even under a compression strain of 50%,the aerogel maintained its resilience over 500 cycles.The incorporation of polypyrrole and nickel particles further enhanced the conductivity of the aerogel.Consequently,the final APN aerogel sensor demonstrated high sensitivity(10.78 kPa-1)and thermal stability.In conclusion,the APN aerogels hold significant promise as ultra-broadband microwave absorbers and pressure sensors.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11574261 and 51132002)the Natural Science Foundation of Hebei Province,China (Grant No. A2015203261)。
文摘Silicon carbide nanotubes(SiCNTs) have broad application prospects in the field of micro-nanodevices due to their excellent physical properties. Based on first-principles, the difference between optical properties of SiCNTs where C atom or Si atom is replaced by group-V element is studied. The results show that the optical absorptions of SiCNTs doped by different elements are significantly different in the band of 600 nm–1500 nm. The differences in photoconductivity, caused by different doping elements, are reflected mainly in the band above 620 nm, the difference in dielectric function and refractive index of SiCNTs are reflected mainly in the band above 500 nm. Further analysis shows that SiCNTs doped with different elements change their band structures, resulting in the differences among their optical properties. The calculation of formation energy shows that SiCNTs are more stable when group-V element replaces Si atom, except N atom. These research results will be beneficial to the applications of SiC nanomaterials in optoelectronic devices and provide a theoretical basis for selecting the SiCNTs' dopants.
基金Project supported by the National Natural Science Foundation of China(Grant No.61704147)the Science Fund from the Education Department of Hebei Province,China(Grant No.QN2017150)
文摘The high carrier mobility and long diffusion length of perovskite material have been regarded because of its excellent photovoltaic performance. However, many studies have shown that a diffusion length longer than 1 μm and higher carrier mobility have no positive effect on the cells' performance. Studies of organic solar cells have demonstrated the existence of an optimal mobility value, while systematic research of the carrier mobility in the PSCs is very rare. To make these questions clear, the effect of carrier mobility on perovskite solar cells' performance is studied in depth in this paper by simulation.Our study shows that the optimal mobility value of the charge transportation layer and absorption layer are influenced by both doping concentration and layer thickness. The appropriate carrier mobility can reduce the carrier recombination rate and enhance the carrier concentration, thus improving the cells' performance. A high efficiency of 27.39% is obtained in the simulated cell with the combination of the optimized parameters in the paper.
基金Project supported by the Youth Fund Project of University Science and Technology Plan of Hebei Provincial Department of Education,China(Grant No.QN2015004)the Doctoral Fund of Yanshan University,China(Grant No.B924)
文摘Noble metal nanorough surfaces that support strong surface-enhanced Raman scattering （SERS） is widely applied in the practical detection of organic molecules. A low-cost, large-area, and environment-friendly SERS-active substrate was acquired by sputtering inexpensive copper （Cu） on natural dragonfly wing （DW） with an easily controlled way of magnetron sputtering. By controlling the sputtering time of the fabrication of Cu on the DW, the performance of the SERS substrates was greatly improved. The SERS-active substrates, obtained at the optimal sputtering time （50 min）, showed a low detection limit （10-6M ） to 4-aminothiophenol （4-ATP）, a high average enhancement factor （EF, 1.98 x10^4）, excellent signal uniformity, and good reproducibility. In addition, the results of the 3D finite-difference time-domain （3D- FDTD） simulation illustrated that the SERS-active substrates provided high-density ＂hot spots＂, leading to a large SERS enhancement.
文摘The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist some key residues that mediate and control the functional motions of proteins in the allosteric process.In the present work,the perturbation-response scanning method developed by our group was combined with the molecular dynamics(MD)simulation to identify the key residues controlling the functional movement of proteins.In our method,a physical quantity that is directly related to protein specific function was introduced,and then based on the MD simulation trajectories,the perturbation-response scanning method was used to identify the key residues for functional motions,in which the residues that highly correlated with the fluctuation of the function-related quantity were identified as the key residues controlling the specific functional motions of the protein.Two protein systems,i.e.,the heat shock protein 70 and glutamine binding protein,were selected as case studies to validate the effectiveness of our method.Our calculated results are in good agreement with the experimental results.The location of the key residues in the two proteins are similar,indicating the similar mechanisms behind the performance of their biological functions.
文摘Gaussian network model(GNM)is an efficient method to investigate the structural dynamics of biomolecules.However,the application of GNM on RNAs is not as good as that on proteins,and there is still room to improve the model.In this study,two novel approaches,named the weighted GNM(wGNM)and the force-constant-decayed GNM(fcdGNM),were proposed to enhance the performance of ENM in investigating the structural dynamics of RNAs.In wGNM,the force constant for each spring is weighted by the number of interacting heavy atom pairs between two nucleotides.In fcdGNM,all the pairwise nucleotides were connected by springs and the force constant decayed exponentially with the separate distance of the nucleotide pairs.The performance of these two proposed models was evaluated by using a non-redundant RNA structure database composed of 51 RNA molecules.The calculation results show that both the proposed models outperform the conventional GNM in reproducing the experimental B-factors of RNA structures.Compared with the conventional GNM,the Pearson correlation coefficient between the predicted and experimental B-factors was improved by 9.85%and 6.76%for wGNM and fcdGNM,respectively.Our studies provide two candidate methods for better revealing the dynamical properties encoded in RNA structures.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61975224 and 12104004)the University Synergy Innovation Program of Anhui Province(Grant No.GXXT-2020-050)+2 种基金the Fund of Anhui Provincial Natural Science Foundation(Grant No.2008085MF206)New magnetoelectric materials and devices,the Recruitment Program for Leading Talent Team of Anhui Province 2020,State Key Laboratory of Luminescence and Applications(Grant No.SKLA-2021-03)the Open Fund of Infrared and Low-Temperature Plasma Key Laboratory of Anhui Province(Grant No.IRKL2022KF03)。
文摘Spin-valley polarization and bandgap regulation are critical in the developing of quantum devices.Here,by employing the density functional theory,we investigate the effects of stacking form,thickness and magnetic moment in the electronic structures of WSe_(2)–MoS_(2)heterostructures.Calculations show that spin-valley polarization maintains in all situations.Increasing thickness of 2H-MoS_(2)not only tunes the bandgap but also changes the degeneracy of the conduction band minimums(CBM)at K/K_(1) points.Gradual increase of micro magnetic moment tunes the bandgap and raises the valence band maximums(VBM)atΓpoint.In addition,the regulation of band gap by the thickness of 2H-MoS_(2)and introduced magnetic moment depends on the stacking type.Results suggest that WSe_(2)–MoS_(2)heterostructure supports an ideal platform for valleytronics applications.Our methods also give new ways of optical absorption regulation in spin-valley devices.
基金supported by the National Natural Science Foundation of China(No.22373084,No.62201494)Hebei Natural Science Foundation(B2022203007)the Cultivation Project for Basic Research and Innovation of Yanshan University(2024LGZD002).
文摘The adsorption properties of a magnesium porphyrin(MgP)molecule on Au(111)surface covered with up to three lay-ers of sodium chloride(NaCl)were investigated by means of first-principles calculations.The most stable adsorption configuration of MgP on the NaCl/Au(111)heterosurfaces was found to be at the Cl-top site with a 20°angle between the[110]lattice direction of NaCl and the Mg–N bond of the molecule.Compared with MgP molecule adsorbed on bare Au(111),the inclusion of NaCl lay-ers can lead to a significant decrease in the adsorption energy of the MgP molecule.The exis-tence of NaCl layers also reduced the charge transfer between the molecule and the surface.For heterosurfaces with two or three monolayers of NaCl,the charge transfer was almost com-pletely suppressed.The obtained partial density of states(PDOS)showed that hybridization between the electronic structures of the adsorbed MgP molecule and the metal surface can be significantly suppressed when NaCl layers were added.For the heterosurface with three lay-ers of NaCl,the PDOS around the Fermi level was almost identical with that of the free molecule,suggesting the electronic structure of the MgP molecule was nicely preserved.Influ-ence of the NaCl layers on the electronic structure of the MgP molecule was mainly found for molecular orbitals(MOs)away from the Fermi level as a result of the large band gap of the NaCl layers.
基金supported by the National Natural Science Foundation of China under Grant No.61975016the Science and Technology Project of Guangdong(2020B010190001)+2 种基金Natural Science Foundation of Beijing Municipality(1212013 and Z190006)Beijing Municipal Science&Technology Commission,Administrative Commission of Zhongguancun Science Park No.Z211100004821009Cultivation Project for Basic Research and Innovation of Yanshan University No.2021LGQN021.
文摘Micro-optical electromechanical systems(MOEMS)combine the merits of micro-electromechanical systems(MEMS)and micro-optics to enable unique optical functions for a wide range of advanced applications.Using simple external electromechanical control methods,such as electrostatic,magnetic or thermal effects,Si-based MOEMS can achieve precise dynamic optical modulation.In this paper,we will briefly review the technologies and applications of Si-based MOEMS.Their basic working principles,advantages,general materials and micromachining fabrication technologies are introduced concisely,followed by research progress of advanced Si-based MOEMS devices,including micromirrors/micromirror arrays,micro-spectrometers,and optical/photonic switches.Owing to the unique advantages of Si-based MOEMS in spatial light modulation and high-speed signal processing,they have several promising applications in optical communications,digital light processing,and optical sensing.Finally,future research and development prospects of Si-based MOEMS are discussed.
基金supported by the National Natural Science Foundation of China(51931007,51971196,52071279,52101234)。
文摘It is difficult to obtain nanoscale grain size and strong texture in hot-deformed magnets simultaneously,which is responsible for the low magnetic properties of nanocrystalline magnets.In this study,a strong texture was realized in a nanocrystalline Nd-Fe-B magnet via a high-stress low-temperature rapid deformation.Strong texture formation is ascribed to the high stress,which promotes the preferential growth of grains by increasing strain energy anisotropy.The nanocrystalline formation is ascribed to the low deformation temperature(below the melting point of the Nd-rich phase)and short deformation time.The effects of deformation temperature and applied stresses on the microstructure and magnetic properties were investigated in detail.Thus,the highest maximum energy product of 43.3 MGOe is obtained.
基金supported by the National Natural Science Foundation of China(51732010,51972280,51672240,51801175)。
文摘Low dimensional semiconductors can be used for various electronic and optoelectronic devices because of their unique structure and property.In this work,one-dimensional Sb2 S3 nanowires(NWs)with high crystallinity were grown via chemical vapor deposition(CVD)technique on SiO2/Si substrates.The Sb2 S3 NWs exhibited needle-like structures with inclined cross-sections.The lengths of Sb2S3 nanowires changed from 7 to 13μm.The photodetection properties of Sb2 S3 nanowires were comprehensively and systematically characterized.The Sb2S3 photodetectors show a broadband photoresponse ranging from ultraviolet(360 nm)to near-infrared(785 nm).An excellent specific detectivity of 2.1×10^(14)Jones,high external quantum efficiency of 1.5×10^(4)%,sensitivity of 2.2×10^(4)cm^(2)W^(-1)and short response time of less than 100 ms was achieved for the Sb2 S3 NW photodetectors.Moreover,the Sb2S3 NWs showed outstanding switch cycling stability that was beneficial to the practical applications.The high-quality Sb2S3 nanowires fabricated by CVD have great application potential in semiconductor and optoelectronic fields.
基金financially supported by the National Natural Science Foundation of China(Nos.52275187 and 52202364)Natural Science Foundation of Henan(No.232300421135)+1 种基金Fundamental Research Funds for the Universities of Henan Province(No.NSFRF200101)Henan Postdoctoral Foundation(No.202101035)。
文摘Defects engineering is an effective strategy for manipulating electromagnetic parameters and enhancing electromagnetic wave(EMW)absorption capacity.However,the relationship between them is not clear,especially in solid solution structures.In this work,a series of(Cr_(1-x)V_(x))_(2)AlC MAX phase solid solutions with layered structure were prepared via tuning the ratio of Cr and V to explore their EMW absorption performance.The experimental results indicated that the doping of V atoms at the M-site could effectively regulate its impedance matching and EMW absorption properties by introducing appropriate numbers of defects in the crystal,such as twin boundaries,dislocations and lattice distortions.Among them,if Cr:V=3:1,Cr_(1.5)V_(0.5)AlC,as radar absorption materials,could reach a strong reflection loss of-51.8 dB at the frequency of 12.8 GHz under an ultra-thin thickness of 1.3 mm.The reflection loss value could attain-10 dB in a wide frequency range of 2.7-18 GHz and thickness range of 1-5 mm.In addition,after high temperature and acid-alkali immersion treatment,this sample still had good EMW absorption capability,and the effective absorption bandwidth was enhanced from 2.3 to 2.6 GHz after concentrated acid immersion or 3.1 GHz after concentrated alkali immersion.This work has great reference significance for the research and development of high-performance MAX-based EMW absorption materials in harsh environments.
基金This work was supported by the Natural Science Foundation of China under Grant No.21573037the Postdoctoral Science Foundation of China under Grant No.2013M541283+4 种基金the Natural Science Foundation of Hebei Province(Grant No.B2021203030)the Science and Technology Project of Hebei Education Department(Grant Nos.JZX2023020 and QN2023246)A.B.acknowledges financial support from the Spanish Ministry of Science and Innovation(Grant No.PID2019-105488GB-I00)the Department of Education,Universities and Research of the Basque Government and the University of the Basque Country(Grant No.IT1707-22)This work was carried out at the National Supercomputer Center in Tianjin,and the calculations were performed on TianHe-1(A).
文摘Superionic and electride behaviors in materials,which induce a variety of exotic physical properties of ions and electrons,are of great importance both in fundamental research and for practical applications.However,their coexistence in hot alkali-metal borides has not been observed.In this work,we apply first-principles structure search calculations to identify eight Na-B compounds with host-vip structures,which exhibit a wide range of building blocks and interesting properties linked to the Na/B composition.Among the known borides,Na-rich Na9B stands out as the composition with the highest alkali-metal content,featuring vertex-and face-sharing BNa16 polyhedra.Notably,it exhibits electride characteristics and transforms into a superionic electride at 200 GPa and 2000 K,displaying unusual Na atomic diffusion behavior attributed to the modulation of the interstitial anion electrons.It demonstrates semiconductor behavior in the solid state,and metallic properties associated with Na 3p/3s states in the superionic and liquid regions.On the other hand,B-rich NaB7,consisting of a unique covalent B framework,is predicted to exhibit low-frequency phonon-mediated superconductivity with a T_(c) of 16.8 K at 55 GPa.Our work advances the understanding of the structures and properties of alkali-metal borides.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11574261 and 51132002the Natural Science Foundation of Hebei Province under Grant No A2015203261
文摘The optical properties of tri-group（B, Al, Ga, In） doped（6,6） SiC nanotubes（SiCNTs） are studied from first principles. The results show that the main absorption and dispersion of SiCNTs caused by the intrinsic transition appear in the ultraviolet-visible region（below 500 nm）, and the tri-group doping increases the minimum dielectric constant value resulting in enhanced transmittance. In addition, the tri-group doping can introduce a weak absorption and dispersion region in the near-mid-infrared region, and the response peak blue shifts as the diameter of the doping atom increases. Comparative studies of reflectance, absorptivity, and transmittance show that the key factors affecting the transmittance of SiCNTs are reflectance（or refractive index） rather than absorption coefficient.
基金supported by the National Natural Science Foundation of China(Grant No.11574261)the Natural Science Foundation of Hebei Province,China(Grant No.A2021203030).
文摘Based on the transport theory and the polarization relaxation model,the effects of hydrogen and hydroxyl passivation on the conductivity and dielectric properties of silicon carbide nanowires(SiCNWs)with different sizes are numerically simulated.The results show that the variation trend of conductivity and band gap of passivated SiCNWs are opposite to the scenario of the size effect of bare SiCNWs.Among the influencing factors of conductivity,the carrier concentration plays a leading role.In the dielectric properties,the bare SiCNWs have a strong dielectric response in the blue light region,while passivated SiCNWs show a more obvious dielectric response in the far ultraviolet-light region.In particular,hydroxyl passivation produces a strong dielectric relaxation in the microwave band,indicating that hydroxyl passivated SiCNWs have a wide range of applications in electromagnetic absorption and shielding.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11475144 and 11047033)the Natural Science Foundation of Hebei Province,China(Grant Nos.A2019203049 and A2015203037)+2 种基金the University Science and Technology Foundation of Hebei Provincial Department of Education,China(Grant No.Z2017056)Science and Technology Plan Projects of Tangshan City,China(Grant No.19130220g)Research Foundation of Yanshan University,China(Grant No.B846).
文摘We investigate the ground-state phases and spin textures of spin-orbit-coupled dipolar pseudo-spin-1/2 Bose-Einstein condensates in a rotating two-dimensional toroidal potential.The combined effects of dipole-dipole interaction(DDI),spin-orbit coupling(SOC),rotation,and interatomic interactions on the ground-state structures and topological defects of the system are analyzed systematically.For fixed SOC strength and rotation frequency,we provide a set of phase diagrams as a function of the DDI strength and the ratio between inter-and intra-species interactions.The system can show rich quantum phases including a half-quantum vortex,symmetrical(asymmetrical)phase with quantum droplets(QDs),asymmetrical segregated phase with hidden vortices(ASH phase),annular condensates with giant vortices,triangular(square)vortex lattice with QDs,and criss-cross vortex string lattice,depending on the competition between DDI and contact interaction.For given DDI strength and rotation frequency,the increase of the SOC strength leads to a structural phase transition from an ASH phase to a tetragonal vortex lattice then to a pentagonal vortex lattice and finally to a vortex necklace,which is also demonstrated by the momentum distributions.Without rotation,the interplay of DDI and SOC may result in the formation of a unique trumpet-shaped Bloch domain wall.In addition,the rotation effect is discussed.Furthermore,the system supports exotic topological excitations,such as a half-skyrmion(meron)string,triangular skyrmion lattice,skyrmion-halfskyrmion lattice,skyrmion-meron cluster,skyrmion-meron layered necklace,skyrmion-giant-skyrmion necklace lattice,and half-skyrmion-half-antiskyrmion necklace.
基金Project supported by the National Natural Science Foundation of China(Grant No.11747054)the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grant No.2018M631760)+1 种基金the Project of Hebei Educational Department,China(Grant Nos.ZD2018015 and QN2018012)the Advanced Postdoctoral Programs of Hebei Province,China(Grant No.B2017003004)
文摘Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future.Thus, we systematically investigate the effects of different layer structures and strains on the electron–phonon coupling and phonon-limited mobility of SnO.The A2uphonon mode in the high-frequency region is the main contributor to the coupling with electrons for different layer structures.Moreover, the orbital hybridization of Sn atoms existing only in the bilayer structure changes the conduction band edge and conspicuously decreases the electron–phonon coupling, and thus the electronic transport performance of the bilayer is superior to that of other layers.In addition, the compressive strain of ε=-1.0% in the monolayer structure results in a conduction band minimum(CBM) consisting of two valleys at the Γ point and along the M–Γ line, and also leads to the intervalley electronic scattering assisted by the Eg(-1)mode.However, the electron–phonon coupling regionally transferring from high frequency A2uto low frequency Eg(-1)results in little change of mobility.
基金Project supported by the National Natural Science Foundation of China(Grant No.11574261)the Natural Science Foundation of Hebei Province,China(Grant No.A2015203261)。
文摘According to the one-dimensional quantum state distribution, carrier scattering, and fixed range hopping model, the structural stability and electron transport properties of N-, P-, and As-doped SiC nanowires(N-SiCNWs, P-SiCNWs, and As-SiCNWs) are simulated by using the first principles calculations. The results show that the lattice structure of NSiCNWs is the most stable in the lattice structures of the above three kinds of doped SiCNWs. At room temperature,for unpassivated SiCNWs, the doping effect of P and As are better than that of N. After passivation, the conductivities of all doped SiCNWs increase by approximately two orders of magnitude. The N-SiCNW has the lowest conductivity. In addition, the N-, P-, As-doped SiCNWs before and after passivation have the same conductivity–temperature characteristics,that is, above room temperature, the conductivity values of the doped SiCNWs all increase with temperature increasing.These results contribute to the electronic application of nanodevices.
