The solidified microstructure of a Ni-Cu-Si cast alloy has been investigated, and a kind of banding structure was observed. The results showed that, the banding structure was composed of coarser particles which were N...The solidified microstructure of a Ni-Cu-Si cast alloy has been investigated, and a kind of banding structure was observed. The results showed that, the banding structure was composed of coarser particles which were Ni3Si type of precipitates and similar to the fine particles precipitate uniformly distributed within matrix of Ni solid solution, in both crystal structure and composition. The formation of bandings was resulted from cast thermal stress and dislocation walls. It was found that the cracks propagated along these bandings in tensile test. The banding structure can be depressed by reducing the cast thermal stress, which can improve the tensile ductility.展开更多
Materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy bands.We theoretically investigate the evolution of electronic band structures of kagome lattices...Materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy bands.We theoretically investigate the evolution of electronic band structures of kagome lattices in response to uniaxial strain using both a tight-binding model and an antidot model based on a periodic muffin-tin potential.It is found that the Dirac points move with applied strain.Furthermore,the flat band of unstrained kagome lattices is found to develop into a highly anisotropic shape under a stretching strain along y direction,forming a partially flat band with a region dispersionless along ky direction while dispersive along kx direction.Our results shed light on the possibility of engineering the electronic band structures of kagome materials by mechanical strain.展开更多
Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures...Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures, the energy of carriers in the well splits into discrete energy levels due to the confinement of barriers in the growth direction. However, the discrete energy levels obtained at a fixed wave vector cannot accurately reflect the actual energy band structure. In this work, the band structure of the type-II quantum wells is reanalyzed. When the wave vectors of the entire Brillouin region(corresponding to the growth direction) are taken into account, the quantized energy levels of the carriers in the well are replaced by subbands with certain energy distributions. This new understanding of the energy bands of low-dimensional structures not only helps us to have a deeper cognition of the structure, but also may overturn many viewpoints in traditional band theories and serve as supplementary to the band theory of low-dimensional systems.展开更多
Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of...Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of TMPs.Herein,a novel method for synthesizing CoP nanoparticles encapsu-lated in a rich-defect carbon shell(CoP/DCS)is developed through the self-assembly of modified polycyclic aromatic molecules.The graft and removal of high-activity C-N bonds of aromatic molecules render the controllable design of crystallite defects of carbon shell.The density functional theory calculation indicates that the carbon defects with unpaired electrons could effectively tailor the band structure of CoP.Benefiting from the improved activity and corrosion resistance,the CoP/DCS delivers outstanding difunctional hydrogen evolution reaction(88 mV)and oxygen evolution reaction(251 mV)performances at 10 mA cm^(−2)current density.Furthermore,the coupled water electrolyzer with CoP/DCS as both the cathode and anode presents ultralow cell voltages of 1.49 V to achieve 10 mA cm^(−2)with long-time stability.This strategy to improve TMPs electrocatalyst with rich-DCS and heterogeneous structure will inspire the design of other transition metal compound electrocatalysts for water splitting.展开更多
In this work,we reported a high-performance-based ultraviolet-visible(UV-VIS)photodetector based on a TiO_(2)@GaO_(x)N_(y)-Ag heterostructure.Ag particles were introduced into TiO_(2)@GaO_(x)N_(y)to enhance the visibl...In this work,we reported a high-performance-based ultraviolet-visible(UV-VIS)photodetector based on a TiO_(2)@GaO_(x)N_(y)-Ag heterostructure.Ag particles were introduced into TiO_(2)@GaO_(x)N_(y)to enhance the visible light detection perfor-mance of the heterojunction device.At 380 nm,the responsivity and detectivity of TiO_(2)@GaO_(x)N_(y)-Ag were 0.94 A/W and 4.79×109 Jones,respectively,and they increased to 2.86 A/W and 7.96×1010 Jones at 580 nm.The rise and fall times of the response were 0.19/0.23 and 0.50/0.57 s,respectively.Uniquely,at 580 nm,the responsivity of fabricated devices is one to four orders of magnitude higher than that of the photodetectors based on TiO_(2),Ga_(2)O_(3),and other heterojunctions.The excellent optoelectronic characteristics of the TiO_(2)@GaO_(x)N_(y)-Ag heterojunction device could be mainly attributed to the synergistic effect of the type-Ⅱband structure of the metal-semiconductor-metal heterojunction and the plasmon resonance effect of Ag,which not only effectively promotes the separation of photogenerated carriers but also reduces the recombination rate.It is fur-ther illuminated by finite difference time domain method(FDTD)simulation and photoelectric measurements.The TiO_(2)@GaO_(x)N_(y)-Ag arrays with high-efficiency detection are suitable candidates for applications in energy-saving communica-tion,imaging,and sensing networks.展开更多
Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is stil...Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is still confronted with a general fatal issue of insufficient supply of thermodynamically active photocarriers due to its inferior solar harvesting ability and sluggish charge transfer dynamics. Fortunately, this could be significantly alleviated by the “all-in-one” defect engineering strategy, which enables a simultaneous amelioration of both textural uniqueness and intrinsic electronic band structures. To this end, we have summarized an unprecedently comprehensive discussion on defect controls including the vacancy/non-metallic dopant creation with optimized electronic band structure and electronic density, metallic doping with ultraactive coordinated environment(M–N_(x), M–C_(2)N_(2), M–O bonding), functional group grafting with optimized band structure, and promoted crystallinity with extended conjugation π system with weakened interlayered van der Waals interaction. Among them, the defect states induced by various defect types such as N vacancy, P/S/halogen dopants, and cyano group in boosting solar harvesting and accelerating photocarrier transfer have also been emphasized. More importantly, the shallow defect traps identified by femtosecond transient absorption spectra(fs-TAS) have also been highlighted. It is believed that this review would pave the way for future readers with a unique insight into a more precise defective g-C_(3)N_(4) “customization”, motivating more profound thinking and flourishing research outputs on g-C_(3)N_(4)-based photocatalysis.展开更多
Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since ...Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since the low-energy particles residing in these pockets generally are not easily scattered to each other by small perturbations, they are endowed with an additional valley degree of freedom. Analogous to spin, the valley freedom can be used to process information,leading to the concept of valleytronics. The prerequisite for valleytronics is the generation of valley polarization. Thus,a focus in this field is achieving the electric generation of valley polarization, especially the static generation by the gate electric field alone. In this work, we briefly review the latest progress in this research direction, focusing on the concepts of the couplings between valley and layer, i.e., the valley–layer coupling which permits the gate-field control of the valley polarization, the couplings between valley, layer, and spin in magnetic systems, the physical properties, the novel designing schemes for electronic devices, and the material realizations of the gate-controlled valleytronics materials.展开更多
Intercalated transition metal dichalcogenides(TMDCs)attract much attention due to their rich properties and potential applications.In this article,we grew successfully high-quality V_(1/3)TaS_(2) crystals by a vapor t...Intercalated transition metal dichalcogenides(TMDCs)attract much attention due to their rich properties and potential applications.In this article,we grew successfully high-quality V_(1/3)TaS_(2) crystals by a vapor transport method.We measured the magnetization,longitudinal resistivityρxx(T,H),Hall resistivityρxy(T,H),as well as performed calculations of the electronic band structure.It was found that V_(1/3)TaS_(2) is an A-type antiferromagnet with the Neel temperature T_(N)=6.20 K,and exhibits a negative magnetoresistance(MR)near T_(N).Both band structure calculations and Hall resistivity measurements demonstrated it is a magnetic semimetal.展开更多
The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission ...The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission electron microscope, and electron probe microanalyzer, the segregation characteristics of alloying elements in cast billet and their relationship with hot-rolled plate banded structure were revealed.The formation causes of an abnormal banded structure and the elimination methods were analyzed.Results indicate the serious positive segregation of C, Cr, and Mn alloy elements in the billet.Even distribution of Cr/Mn elements could not be achieved after 10 h of heat preservation at 1200℃, and the spacing of the element aggregation area increased, but the segregation index of alloy elements decreased.Obvious alloying element segregation characteristics are present in the banded structure of the hot-rolled plate.This distinct white band is composed of martensitic phases.The formation of this abnormal pearlite–martensite banded structure is due to the interaction between the undercooled austenite transformation behavior of hot-rolled metal and the segregation of its alloying elements.Under the air cooling after rolling, controlling the segregation index of alloy elements can reduce or eliminate the abnormal banded structure.展开更多
A multiple monopole (or multipole) method based on the generalized mul- tipole technique (GMT) is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed o...A multiple monopole (or multipole) method based on the generalized mul- tipole technique (GMT) is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed of arbitrarily shaped cylinders embedded in a host medium. In order to find the eigenvalues of the problem, besides the sources used to expand the wave field, an extra monopole source is introduced which acts as the external excitation. By varying the frequency of the excitation, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and sweeping the boundary of the irreducible first Brillouin zone, the band structure is obtained. Some numerical examples are presented to validate the proposed method.展开更多
A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-cryst...A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137(8), b = 8.1211(7), c = 10.3858(8) A, V = 844.60(1) A^3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm^3, μ = 33.791 mm^-1, F(000) = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I 〉 2σ(I). The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional (1D) [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds (3.345A) to form a three-dimensional (3D) structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory (DFT) method indicate that Sm3In5 is metallic.展开更多
A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoicbiometric ratio in a welded tantalum tube at high temperature. Its crystal structur...A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoicbiometric ratio in a welded tantalum tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. EuaSn5 crystallizes in orthorhombic, space group Cmcm with a = 10.466(11), b = 8,445(8), c = 10.662(12)/k, V = 942.4(17)A^3, Z = 4, Mr = 1049.33, De= 7.396 g/cm^3, ,μ = 32.578 mm^-1, F(000) = 1756, the final R = 0.0236 and wR = 0.0472 for 535 observed reflections with I 〉 2σ(I). Its structure belongs to the modified Pu3Pd5 type. It is isostructural with SraSn5 and Ba3Sn5, featuring [Sn5] square pyramidal clusters described as “arachno” according to the Wade-Mingos electron counting rules. The europium cations are located at the voids between the square pyramidal clusters. Results of the extended Htickel band structure calculations indicate that Eu3Sn5 is metallic.展开更多
Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthe...Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthesis of perovskite nanostructures have been made towards potential device applications.The engineering of their band structures holds great promise in the rational tuning of the electronic and optical properties of perovskite nanostructures,which is one of the keys to achieving efficient and multifunctional optoelectronic devices.In this article,we summarize recent advances in band structure engineering of perovskite nanostructures.A survey of bandgap engineering of nanostructured perovskites is firstly presented from the aspects of dimensionality tailoring,compositional substitution,phase segregation and transition,as well as strain and pressure stimuli.The strategies of electronic doping are then reviewed,including defect-induced self-doping,inorganic or organic molecules-based chemical doping,and modification by metal ions or nanostructures.Based on the bandgap engineering and electronic doping,discussions on engineering energy band alignments in perovskite nanostructures are provided for building high-performance perovskite p-n junctions and heterostructures.At last,we provide our perspectives in engineering band structures of perovskite nanostructures towards future low-energy optoelectronics technologies.展开更多
A radial basis function collocation method based on the nonlocal elastic continuum theory is developed to compute the band structures of nanoscale multilayered phononic crystals. The effects of nonlocal imperfect inte...A radial basis function collocation method based on the nonlocal elastic continuum theory is developed to compute the band structures of nanoscale multilayered phononic crystals. The effects of nonlocal imperfect interfaces on band structures of transverse waves propagating obliquely or vertically in the system are studied. The correctness of the present method is verified by comparing the numerical results with those obtained by applying the transfer matrix method in the case of nonlocal perfect interface. Furthermore, the influences of the nanoscale size, the impedance ratio and the incident angle on the cut-off frequency and band structures are investigated and discussed in detail. Numerical results show that the nonlocal interface imperfections have significant effects on the band structures in the macroscopic and microscopic scale.展开更多
he present paper covers thedectronic structure of Molybdenite(MoS_2)with layer structure studied using tight-binding energy band structure calculation and localization molecular orbital CNDO/2 method,and the bonding c...he present paper covers thedectronic structure of Molybdenite(MoS_2)with layer structure studied using tight-binding energy band structure calculation and localization molecular orbital CNDO/2 method,and the bonding characters of Mo-- Mo,S--S and Mo==Satomic pairs in MoS_2 crystal are discussed.展开更多
The structural, elastic and electronic properties of YAg-B2(CsCl) were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including part...The structural, elastic and electronic properties of YAg-B2(CsCl) were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states (PDOS), in order to identify the character of each band. The structural parameters (lattice constant, bulk modulus, pressure derivative of bulk modulus) and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.展开更多
A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-cryst...A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.YbCu6In6 crystallizes in tetragonal space group I4/mmm with a = 9.2283(5),c = 5.4015(4),V = 460.00(5) 3,Z = 2,Mr = 1243.20,Dc = 8.976 g/cm3,μ = 38.243 mm-1,F(000) = 1076,and the final R = 0.0258 and wR = 0.0602 for 173 observed reflections with I 〉 2σ(I).The structure of YbCu6In6 belongs to the ThMn12 type.It is isostructural with RECu6In6(RE = Y,Ce,Pr,Nd,Gd,Tb,Dy),containing one-dimensional(1D) [Cu10In6] cluster chain along the c axis,which is interconnected via sharing the Cu(1) atoms to form a three-dimensional(3D) [Cu6In6] framework with Yb atoms encapsulated in the 1D tunnels along the c axis.Band structure calculations based on Density Functional Theory(DFT) method indicate that YbCu6In6 is metallic.展开更多
First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic b...First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states (dz2 and dx2-v2), and Fe-3d t2g were split into one doublet states(dze and dyz) and one singlet states(dzy) after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz (on the top of Fe) were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.展开更多
We study structural,mechanical,and electronic properties of C_(20),Si_(20) and their alloys(C_(16)Si_4,C_(12)Si_8,C_8Si_(12),and C_4Si_(16)) in C2/m structure by using density functional theory(DFT) ba...We study structural,mechanical,and electronic properties of C_(20),Si_(20) and their alloys(C_(16)Si_4,C_(12)Si_8,C_8Si_(12),and C_4Si_(16)) in C2/m structure by using density functional theory(DFT) based on first-principles calculations.The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability.The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale.The ratio of BIG and Poisson's ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle.The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy.In addition,the band structures and density of states are also depicted,which reveal that C_(20),C_(16)Si_4,and Si_(20) are indirect band gap semiconductors,while C_8Si_(12) and C_4Si_(16) are semi-metallic alloys.Notably,a direct band gap semiconductor(C_(12)Si_8) is obtained by doping two indirect band gap semiconductors(C_(20) and Si_(20)).展开更多
In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band ...In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.展开更多
文摘The solidified microstructure of a Ni-Cu-Si cast alloy has been investigated, and a kind of banding structure was observed. The results showed that, the banding structure was composed of coarser particles which were Ni3Si type of precipitates and similar to the fine particles precipitate uniformly distributed within matrix of Ni solid solution, in both crystal structure and composition. The formation of bandings was resulted from cast thermal stress and dislocation walls. It was found that the cracks propagated along these bandings in tensile test. The banding structure can be depressed by reducing the cast thermal stress, which can improve the tensile ductility.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11904261 and 11904259).
文摘Materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy bands.We theoretically investigate the evolution of electronic band structures of kagome lattices in response to uniaxial strain using both a tight-binding model and an antidot model based on a periodic muffin-tin potential.It is found that the Dirac points move with applied strain.Furthermore,the flat band of unstrained kagome lattices is found to develop into a highly anisotropic shape under a stretching strain along y direction,forming a partially flat band with a region dispersionless along ky direction while dispersive along kx direction.Our results shed light on the possibility of engineering the electronic band structures of kagome materials by mechanical strain.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 61991441 and 62004218)the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB01000000)Youth Innovation Promotion Association Chinese Academy of Sciences (Grant No. 2021005)。
文摘Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures, the energy of carriers in the well splits into discrete energy levels due to the confinement of barriers in the growth direction. However, the discrete energy levels obtained at a fixed wave vector cannot accurately reflect the actual energy band structure. In this work, the band structure of the type-II quantum wells is reanalyzed. When the wave vectors of the entire Brillouin region(corresponding to the growth direction) are taken into account, the quantized energy levels of the carriers in the well are replaced by subbands with certain energy distributions. This new understanding of the energy bands of low-dimensional structures not only helps us to have a deeper cognition of the structure, but also may overturn many viewpoints in traditional band theories and serve as supplementary to the band theory of low-dimensional systems.
基金Youth Innovation Promotion Association of the Chinese Academy of Sciences,Grant/Award Number:2021174National Natural Science Foundation of China,Grant/Award Number:51902326Natural Science Foundation of Shanxi Province,Grant/Award Numbers:201901D211588,20210302124421。
文摘Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of TMPs.Herein,a novel method for synthesizing CoP nanoparticles encapsu-lated in a rich-defect carbon shell(CoP/DCS)is developed through the self-assembly of modified polycyclic aromatic molecules.The graft and removal of high-activity C-N bonds of aromatic molecules render the controllable design of crystallite defects of carbon shell.The density functional theory calculation indicates that the carbon defects with unpaired electrons could effectively tailor the band structure of CoP.Benefiting from the improved activity and corrosion resistance,the CoP/DCS delivers outstanding difunctional hydrogen evolution reaction(88 mV)and oxygen evolution reaction(251 mV)performances at 10 mA cm^(−2)current density.Furthermore,the coupled water electrolyzer with CoP/DCS as both the cathode and anode presents ultralow cell voltages of 1.49 V to achieve 10 mA cm^(−2)with long-time stability.This strategy to improve TMPs electrocatalyst with rich-DCS and heterogeneous structure will inspire the design of other transition metal compound electrocatalysts for water splitting.
基金supported by National Natural Science Foundation of China(Nos.62027818,61874034,and 51861135105)Natural Science Foundation of Shanghai(No.18ZR1405000)Shanghai Science and Technology Innovation Program(No.19520711500).
文摘In this work,we reported a high-performance-based ultraviolet-visible(UV-VIS)photodetector based on a TiO_(2)@GaO_(x)N_(y)-Ag heterostructure.Ag particles were introduced into TiO_(2)@GaO_(x)N_(y)to enhance the visible light detection perfor-mance of the heterojunction device.At 380 nm,the responsivity and detectivity of TiO_(2)@GaO_(x)N_(y)-Ag were 0.94 A/W and 4.79×109 Jones,respectively,and they increased to 2.86 A/W and 7.96×1010 Jones at 580 nm.The rise and fall times of the response were 0.19/0.23 and 0.50/0.57 s,respectively.Uniquely,at 580 nm,the responsivity of fabricated devices is one to four orders of magnitude higher than that of the photodetectors based on TiO_(2),Ga_(2)O_(3),and other heterojunctions.The excellent optoelectronic characteristics of the TiO_(2)@GaO_(x)N_(y)-Ag heterojunction device could be mainly attributed to the synergistic effect of the type-Ⅱband structure of the metal-semiconductor-metal heterojunction and the plasmon resonance effect of Ag,which not only effectively promotes the separation of photogenerated carriers but also reduces the recombination rate.It is fur-ther illuminated by finite difference time domain method(FDTD)simulation and photoelectric measurements.The TiO_(2)@GaO_(x)N_(y)-Ag arrays with high-efficiency detection are suitable candidates for applications in energy-saving communica-tion,imaging,and sensing networks.
基金the support of the Australia Research Council (ARC) through the Discovery Project (DP230101040)the Natural Science Foundation of Shandong Province (ZR2022QB139, No. ZR2020KF025)+3 种基金the Starting Research Fund (Grant No. 20210122) from the Ludong Universitythe Natural Science Foundation of China (12274190) from the Ludong Universitythe support of the Shandong Youth Innovation Team Introduction and Education Programthe Special Fund for Taishan Scholars Project (No. tsqn202211186) in Shandong Province。
文摘Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is still confronted with a general fatal issue of insufficient supply of thermodynamically active photocarriers due to its inferior solar harvesting ability and sluggish charge transfer dynamics. Fortunately, this could be significantly alleviated by the “all-in-one” defect engineering strategy, which enables a simultaneous amelioration of both textural uniqueness and intrinsic electronic band structures. To this end, we have summarized an unprecedently comprehensive discussion on defect controls including the vacancy/non-metallic dopant creation with optimized electronic band structure and electronic density, metallic doping with ultraactive coordinated environment(M–N_(x), M–C_(2)N_(2), M–O bonding), functional group grafting with optimized band structure, and promoted crystallinity with extended conjugation π system with weakened interlayered van der Waals interaction. Among them, the defect states induced by various defect types such as N vacancy, P/S/halogen dopants, and cyano group in boosting solar harvesting and accelerating photocarrier transfer have also been emphasized. More importantly, the shallow defect traps identified by femtosecond transient absorption spectra(fs-TAS) have also been highlighted. It is believed that this review would pave the way for future readers with a unique insight into a more precise defective g-C_(3)N_(4) “customization”, motivating more profound thinking and flourishing research outputs on g-C_(3)N_(4)-based photocatalysis.
基金Project supported by the National Natural Science Foundation of China (Grant No. 12004035)the National Natural Science Fund for Excellent Young Scientists Fund Program(Overseas)。
文摘Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since the low-energy particles residing in these pockets generally are not easily scattered to each other by small perturbations, they are endowed with an additional valley degree of freedom. Analogous to spin, the valley freedom can be used to process information,leading to the concept of valleytronics. The prerequisite for valleytronics is the generation of valley polarization. Thus,a focus in this field is achieving the electric generation of valley polarization, especially the static generation by the gate electric field alone. In this work, we briefly review the latest progress in this research direction, focusing on the concepts of the couplings between valley and layer, i.e., the valley–layer coupling which permits the gate-field control of the valley polarization, the couplings between valley, layer, and spin in magnetic systems, the physical properties, the novel designing schemes for electronic devices, and the material realizations of the gate-controlled valleytronics materials.
基金Project supported by the National Key Research and Development Program of China(Grant No.2022YFA1403202)the National Natural Science Foundation of China(Grant Nos.NSFC-12074335,11974095,5177115,11974095,and 12188101)the Natural Science Foundation of Shaanxi Province of China(Grant No.2022JM-028).
文摘Intercalated transition metal dichalcogenides(TMDCs)attract much attention due to their rich properties and potential applications.In this article,we grew successfully high-quality V_(1/3)TaS_(2) crystals by a vapor transport method.We measured the magnetization,longitudinal resistivityρxx(T,H),Hall resistivityρxy(T,H),as well as performed calculations of the electronic band structure.It was found that V_(1/3)TaS_(2) is an A-type antiferromagnet with the Neel temperature T_(N)=6.20 K,and exhibits a negative magnetoresistance(MR)near T_(N).Both band structure calculations and Hall resistivity measurements demonstrated it is a magnetic semimetal.
文摘The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission electron microscope, and electron probe microanalyzer, the segregation characteristics of alloying elements in cast billet and their relationship with hot-rolled plate banded structure were revealed.The formation causes of an abnormal banded structure and the elimination methods were analyzed.Results indicate the serious positive segregation of C, Cr, and Mn alloy elements in the billet.Even distribution of Cr/Mn elements could not be achieved after 10 h of heat preservation at 1200℃, and the spacing of the element aggregation area increased, but the segregation index of alloy elements decreased.Obvious alloying element segregation characteristics are present in the banded structure of the hot-rolled plate.This distinct white band is composed of martensitic phases.The formation of this abnormal pearlite–martensite banded structure is due to the interaction between the undercooled austenite transformation behavior of hot-rolled metal and the segregation of its alloying elements.Under the air cooling after rolling, controlling the segregation index of alloy elements can reduce or eliminate the abnormal banded structure.
基金supported by the National Natural Science Foundation of China(Nos.51178037 and10632020)the German Research Foundation(DFG)(Nos.ZH 15/11-1 and ZH 15/16-1)+1 种基金the International Bureau of the German Federal Ministry of Education and Research(BMBF)(No.CHN11/045)the National Basic Research Program of China(No.2010CB732104)
文摘A multiple monopole (or multipole) method based on the generalized mul- tipole technique (GMT) is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed of arbitrarily shaped cylinders embedded in a host medium. In order to find the eigenvalues of the problem, besides the sources used to expand the wave field, an extra monopole source is introduced which acts as the external excitation. By varying the frequency of the excitation, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and sweeping the boundary of the irreducible first Brillouin zone, the band structure is obtained. Some numerical examples are presented to validate the proposed method.
基金supported by the Youth Science Foundation of Jining University (2009QNKJ07 and 2009QNKJ04)
文摘A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137(8), b = 8.1211(7), c = 10.3858(8) A, V = 844.60(1) A^3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm^3, μ = 33.791 mm^-1, F(000) = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I 〉 2σ(I). The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional (1D) [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds (3.345A) to form a three-dimensional (3D) structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory (DFT) method indicate that Sm3In5 is metallic.
基金National Natural Science Foundation of China (Nos. 20573113 and 20521101) NSF of Fujian Province (No. E0420003)
文摘A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoicbiometric ratio in a welded tantalum tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. EuaSn5 crystallizes in orthorhombic, space group Cmcm with a = 10.466(11), b = 8,445(8), c = 10.662(12)/k, V = 942.4(17)A^3, Z = 4, Mr = 1049.33, De= 7.396 g/cm^3, ,μ = 32.578 mm^-1, F(000) = 1756, the final R = 0.0236 and wR = 0.0472 for 535 observed reflections with I 〉 2σ(I). Its structure belongs to the modified Pu3Pd5 type. It is isostructural with SraSn5 and Ba3Sn5, featuring [Sn5] square pyramidal clusters described as “arachno” according to the Wade-Mingos electron counting rules. The europium cations are located at the voids between the square pyramidal clusters. Results of the extended Htickel band structure calculations indicate that Eu3Sn5 is metallic.
基金support from Australian Research Council (ARC, FT150100450, IH150100006 and CE170100039)support from the MCATM and the FLEET+1 种基金the support from Shenzhen Nanshan District Pilotage Team Program (LHTD20170006)support from Guangzhou Science and Technology Program (Grant No. 201804010322)
文摘Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthesis of perovskite nanostructures have been made towards potential device applications.The engineering of their band structures holds great promise in the rational tuning of the electronic and optical properties of perovskite nanostructures,which is one of the keys to achieving efficient and multifunctional optoelectronic devices.In this article,we summarize recent advances in band structure engineering of perovskite nanostructures.A survey of bandgap engineering of nanostructured perovskites is firstly presented from the aspects of dimensionality tailoring,compositional substitution,phase segregation and transition,as well as strain and pressure stimuli.The strategies of electronic doping are then reviewed,including defect-induced self-doping,inorganic or organic molecules-based chemical doping,and modification by metal ions or nanostructures.Based on the bandgap engineering and electronic doping,discussions on engineering energy band alignments in perovskite nanostructures are provided for building high-performance perovskite p-n junctions and heterostructures.At last,we provide our perspectives in engineering band structures of perovskite nanostructures towards future low-energy optoelectronics technologies.
基金supports by the National Natural Science Foundation of China (Grants 11002026, 11372039)the Beijing Natural Science Foundation (Grant 3133039)the Scientific Research Foundation for the Returned (Grant 20121832001)
文摘A radial basis function collocation method based on the nonlocal elastic continuum theory is developed to compute the band structures of nanoscale multilayered phononic crystals. The effects of nonlocal imperfect interfaces on band structures of transverse waves propagating obliquely or vertically in the system are studied. The correctness of the present method is verified by comparing the numerical results with those obtained by applying the transfer matrix method in the case of nonlocal perfect interface. Furthermore, the influences of the nanoscale size, the impedance ratio and the incident angle on the cut-off frequency and band structures are investigated and discussed in detail. Numerical results show that the nonlocal interface imperfections have significant effects on the band structures in the macroscopic and microscopic scale.
文摘he present paper covers thedectronic structure of Molybdenite(MoS_2)with layer structure studied using tight-binding energy band structure calculation and localization molecular orbital CNDO/2 method,and the bonding characters of Mo-- Mo,S--S and Mo==Satomic pairs in MoS_2 crystal are discussed.
基金supported by Gazi University Research Project Unit (05/2007/18)Hacettepe University (0701602005)
文摘The structural, elastic and electronic properties of YAg-B2(CsCl) were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states (PDOS), in order to identify the character of each band. The structural parameters (lattice constant, bulk modulus, pressure derivative of bulk modulus) and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.
基金Supported by the National Natural Science Foundation of China (No. 21101075)the research foundation for excellent young and middle-aged scientists of Shandong Province (No. BS2011CL009)+2 种基金the Science & Research Program foundation of high education of Shandong Province (No. J11LB52)the Rehearsal National Foundation of Jining University (Nos. 2011YYJJ06 and 2011YYJJ07)the Youths Science Foundation of Jining University (No. 2011QNKJ07)
文摘A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.YbCu6In6 crystallizes in tetragonal space group I4/mmm with a = 9.2283(5),c = 5.4015(4),V = 460.00(5) 3,Z = 2,Mr = 1243.20,Dc = 8.976 g/cm3,μ = 38.243 mm-1,F(000) = 1076,and the final R = 0.0258 and wR = 0.0602 for 173 observed reflections with I 〉 2σ(I).The structure of YbCu6In6 belongs to the ThMn12 type.It is isostructural with RECu6In6(RE = Y,Ce,Pr,Nd,Gd,Tb,Dy),containing one-dimensional(1D) [Cu10In6] cluster chain along the c axis,which is interconnected via sharing the Cu(1) atoms to form a three-dimensional(3D) [Cu6In6] framework with Yb atoms encapsulated in the 1D tunnels along the c axis.Band structure calculations based on Density Functional Theory(DFT) method indicate that YbCu6In6 is metallic.
基金supported by the Aeronautical Science Foundation of China (Grant No 2003ZG51069)
文摘First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states (dz2 and dx2-v2), and Fe-3d t2g were split into one doublet states(dze and dyz) and one singlet states(dzy) after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz (on the top of Fe) were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.
基金Project supported by the National Natural Science Foundation of China(Grant No.61474089)the Open Fund of Key Laboratory of Complex Electromagnetic Environment Science and Technology,China Academy of Engineering Physics(Grant No.2015-0214.XY.K)
文摘We study structural,mechanical,and electronic properties of C_(20),Si_(20) and their alloys(C_(16)Si_4,C_(12)Si_8,C_8Si_(12),and C_4Si_(16)) in C2/m structure by using density functional theory(DFT) based on first-principles calculations.The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability.The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale.The ratio of BIG and Poisson's ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle.The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy.In addition,the band structures and density of states are also depicted,which reveal that C_(20),C_(16)Si_4,and Si_(20) are indirect band gap semiconductors,while C_8Si_(12) and C_4Si_(16) are semi-metallic alloys.Notably,a direct band gap semiconductor(C_(12)Si_8) is obtained by doping two indirect band gap semiconductors(C_(20) and Si_(20)).
文摘In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.