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Band structure engineering of phosphorus doped Ta3N5 for efficient photoelectrochemical water oxidation 认领 引用
1
作者 Congzhao Dong Yajun Zhang +2 位作者 Yingpu Bi Zeyu Li Yong Ding 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第12期373-377,共5页
Constrained by severe bulk charge recombination,the actual photocurrent density of tantalum nitride(Ta3N5)photoanode is much lower than the theoretical maximum value.Herein,we report the doping of phosphorus,a n... Constrained by severe bulk charge recombination,the actual photocurrent density of tantalum nitride(Ta3N5)photoanode is much lower than the theoretical maximum value.Herein,we report the doping of phosphorus,a non-metallic element distinct from oxygen,into Ta3N5,resulting in a photocurrent density 9 times higher than that of pristine Ta3N5.Systematic characterization reveals that the phosphorus doping simultaneously enhances the bulk charge separation efficiency and surface charge injection efficiency of Ta3N5,and induces favorable band energy restructuring.Specifically,a type-II homojunction formed between phosphorus-doped near-surface region and bulk Ta3N5 effectively promotes the separation and transfer of photogenerated holes and electrons.Further modification with a Ni Fe-based cocatalyst enables the optimized photoanode to deliver a photocurrent density of 10 mA/cm2 at 1.23 V versus the reversible hydrogen electrode(RHE)and an applied bias photo-to-current efficiency of 1.78%at 0.95 V versus RHE.Our work provides a foundation for the development of a broader range of non-metal doped semiconductors. 展开更多
关键词 Ta3N5 PEC water splitting Photoanode P-doped Band structure engineering
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Driving photoelectrochemical water oxidation towards H2O2via regulation of energy band structure of BiVO4 认领 引用 被引量：1
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作者 Yan Zhao Qisen Jia +8 位作者 Zhenming Tian Yanan Wang Jiashu Li Shixu Song Teng Fu Xuejing Cui Guangbo Liu Xin Zhou Luhua Jiang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2025年第4期877-887,共11页
Photoelectrochemical water oxidation(PEC-WO)as a green and sustainable route to produce H2O2has attracted extensive attentions.However,water oxidation to H2O2via a 2e- pathway is thermodynamically more ... Photoelectrochemical water oxidation(PEC-WO)as a green and sustainable route to produce H2O2has attracted extensive attentions.However,water oxidation to H2O2via a 2e- pathway is thermodynamically more difficult than to O2via a 4e-pathway.Herein,with a series of BiVO4-based photoanodes,the decisive factors determining the PEC activity and selectivity are elucidated,combining a comprehensive experimental and theoretical investigations.It is discovered that the ZnO/BiVO4photoanode(ZnO/BVO)forms a Type-Ⅱheterojunction in energy level alignment.The accelerated photogenerated charge separationransfer dynamics generates denser surface holes and higher surface photovoltage.Therefore,the activity of water oxidation reaction is promoted.The selectivity of PEC-WO to H2O2is found to be potential-dependent,i.e.,at the lower potentials(PEC-dominated),surface hole density determines the selectivity;and at the higher potentials(electrochemical-dominated),surface reaction barriers govern the selectivity.For the ZnO/BVO heterojunction photoanode,the higher surface hole density facilitates the generation of OH·and the subsequent OH·/OH·coupling to form H2O2,thus rising up with potentials;at the higher potentials,the 2-electron pathway barrier over ZnO/BVO surface is lower than over BVO surface,which benefits from the electronic structure regulation by the underlying ZnO alleviating the over-strong adsorption of*OH on BVO,thus,the two-electron pathway to produce H2O2is more favored than on BVO surface.This work highlights the crucial role of band energy structure of semiconductors on both PEC reaction activity and selectivity,and the knowledge gained is expected to be extended to other photoeletrochemical reactions. 展开更多
关键词 Photoelectrochemical water oxidation Reaction selectivity BiVO4photoanode Production of H2O2 Energy band structure
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Optimizing band structure of CoP nanoparticles via rich-defect carbon shell toward bifunctional electrocatalysts for overall water splitting 认领 引用 被引量：11
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作者 Juncheng Wu Zhe‐Fan Wang +7 位作者 Taotao Guan Guoli Zhang Juan Zhang Jie Han Shengqin Guan Ning Wang Jianlong Wang Kaixi Li 《Carbon Energy》 SCIE EI CAS CSCD 2023年第3期112-125,共14页
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−2current 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−2with 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
关键词 band structure bifunctional electrocatalysts CoP nanoparticles overall water splitting rich‐defect carbon
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Enhancing thermoelectric performance of p-type SnTe through manipulating energy band structures and decreasing electronic thermal conductivity 认领 引用 被引量：8
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作者 Xin Qian Hao-Ran Guo +5 位作者 Jia-Xin Lyu Bang-Fu Ding Xing-Yuan San Xiao Zhang Jiang-Long Wang Shu-Fang Wang 《Rare Metals》 SCIE EI CAS CSCD 2024年第7期3232-3241,共10页
SnTe has received considerable attention as an environmentally friendly alternative to the representative thermoelectric material of PbTe.However,excessive hole carrier concentration in SnTe results in an extremely lo... SnTe has received considerable attention as an environmentally friendly alternative to the representative thermoelectric material of PbTe.However,excessive hole carrier concentration in SnTe results in an extremely low Seebeck coefficient and high thermal conductivity,which makes it exhibit relatively inferior thermoelectric properties.In this work,the thermoelectric performance of p-type SnTe is enhanced through regulating its energy band structures and reducing its electronic thermal conductivity by combining Bi doping with CdSe alloying.First,the carrier concentration of SnTe is successfully suppressed via Bi doping,which significantly decreases the electronic thermal conductivity.Then,the convergence and flattening of the valence bands by alloying CdSe effectively improves the effective mass of SnTe while restraining its carrier mobility.Finally,a maximum figure of merit(ZT) of~ 0.87 at 823 K and an average ZT of~ 0.51 at 300-823 K have been achieved in Sn0.96Bi0.04Te-5%CdSe.Our results indicate that decreasing the electronic thermal conductivity is an effective means of improving the performance of thermoelectric materials with a high carrier concentration. 展开更多
关键词 Thermoelectric materials SnTe Energy band structure Electronic thermal conductivity ZT value
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Band structure engineering in metal halide perovskite nanostructures for optoelectronic applications 认领 引用 被引量：9
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作者 Qingdong Ou Xiaozhi Bao +5 位作者 Yinan Zhang Huaiyu Shao Guichuan Xing Xiangping Li Liyang Shao Qiaoliang Bao 《Nano Materials Science》 EI CAS 2019年第4期268-287,共20页
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
关键词 Band structure engineering Perovskite nanostructures Optoelectronic applications Doping Heterostructures
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Synthesis,Crystal Structure and Band Structure of Sm_3In_5 认领 引用 被引量：5
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作者 岳呈阳 雷晓武 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第3期384-389,共6页
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
关键词 intermetallic indides crystal structure band structure calculation
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Electronic Band Structures of TiO2with Heavy Nitrogen Doping 认领 引用 被引量：2
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作者 XUE Jinbo LI Qi +1 位作者 LIANG Wei SHANG Jianku 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2008年第6期799-803,共5页
The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping(TiO2-xNx).The calculation results indicate that when x≤0.... The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping(TiO2-xNx).The calculation results indicate that when x≤0.25,isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states.When x≥0.50,an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of isolated N 2p states above the valence-band of TiO2,indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition. 展开更多
关键词 computer simulation dopanted TiO2 band structure
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Band structures of transverse waves in nanoscale multilayered phononic crystals with nonlocal interface imperfections by using the radial basis function method 认领 引用 被引量：2
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作者 Zhizhong Yan Chunqiu Wei Chuanzeng Zhang 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2017年第2期415-428,共14页
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
关键词 Radial basis function Phononic crystal Nanoscale Band structure Nonlocal imperfect interface
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Synthesis and Crystal and Band Structures of YbCu_6In_6 with 3D Framework 认领 引用 被引量：3
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作者 雷晓武 岳呈阳 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第3期389-395,共7页
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
关键词 intermetallic indides crystal structure band structure calculation
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Band Structures and Two-photon Absorption of ZnGeP_2 and AgGaS_2 Crystals 认领 引用 被引量：1
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作者 程文旦 谢知 +3 位作者 吴东升 黄淑萍 王金云 张浩 《Chinese Journal of Structural Chemistry》 SCIE CAS 2010年第6期950-956,共7页
Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and A... Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and AgGaS2 crystals.It has been predicted that the AgGaS2 crystal has a wider window of nonlinear transmission,and the laser pumping energy larger than 1.02 and 1.35 eV will lead to deleterious TPA of higher nonlinear effect for ZnGeP2 and AgGaS2 crystals,respectively.Electron origin of TPA for them is also discussed. 展开更多
关键词 DFT band structure TPA electron transition
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Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2 认领 引用 被引量：1
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作者 孟强强 王加军 +1 位作者 黄静 李群祥 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2015年第2期155-160,I0001,共6页
Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated （i... Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated （i.e. V-N and Cr-C） and non-compensated （i.e. V-C and Cr-N） codoped anatase TiO2 by performing extensive density functional theory calculations. Theoretical results show that oxygen vacancy prefers to the neighboring site of metal dopant （i.e. V or Cr atom）. After introduction of oxygen vacancy, the unoccupied impurity bands located within band gap of these codoped TiO2 will be filled with electrons, and the posi- tion of conduction band offset does not change obviously, which result in the reduction of photoinduced carrier recombination and the good performance for hydrogen production via water splitting. Moreover, we find that oxygen vacancy is easily introduced in V-N codoped TiO2 under O-poor condition. These theoretical insights are helpful for designing codoped TiO2 with high photoelectrochemical performance. 展开更多
关键词 Oxygen vacancy Band structure engineering n-p codoped Anatase TiO2
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Progress on band structure engineering of twisted bilayer and two-dimensional moiré heterostructures 认领 引用 被引量：1
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作者 Wei Yao Martin Aeschlimann Shuyun Zhou 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第12期5-16,共12页
Artificially constructed van der Waals heterostructures(vdWHs)provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics.Two methods for building vdWHs have been developed:stacking ... Artificially constructed van der Waals heterostructures(vdWHs)provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics.Two methods for building vdWHs have been developed:stacking two-dimensional(2D)materials into a bilayer structure with different lattice constants,or with different orientations.The interlayer coupling stemming from commensurate or incommensurate superlattice pattern plays an important role in vdWHs for modulating the band structures and generating new electronic states.In this article,we review a series of novel quantum states discovered in two model vdWH systems—graphene/hexagonal boron nitride(hBN)hetero-bilayer and twisted bilayer graphene(tBLG),and discuss how the electronic structures are modified by such stacking and twisting.We also provide perspectives for future studies on hetero-bilayer materials,from which an expansion of 2D material phase library is expected. 展开更多
关键词 twisted bilayer graphene van der Waals heterostructure band structure engineering
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Synthesis,Crystal Structure and Band Structure of Tb_3Co_4Sn13 认领 引用 被引量：1
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作者 雷晓武 岳呈阳 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第6期805-810,共6页
A new intermetallic compound,Tb3Co4Sn13,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-cry... A new intermetallic compound,Tb3Co4Sn13,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.Tb3Co4Sn13 crystallizes in cubic,space group Pm3n（No.223） with a = 9.5072（2） ,V = 859.33（3） 3,Z = 2,Mr = 2255.45,Dc = 8.717 g/cm3,μ = 34.369 mm-1,F（000） = 1906,and the final R = 0.0140 and wR = 0.0312 for 199 observed reflections with I〉 2σ（I）.The structure of Tb3Co4Sn13 belongs to the Yb3Rh4Sn13 type.It is isostructural with RE3Co4Sn13（RE = La,Ce）,featuring a 3D [Co4Sn12] framework based on [CoSn6] trigonal prisms.The [CoSn6] trigonal prisms are interconnected via corner-sharing and Sn-Sn bonds to form a 3D [Co4Sn12] framework.The other Sn and Tb atoms are located in the spacers of the 3D framework.Band structure calculations indicate that Tb3Co4Sn13 is metallic. 展开更多
关键词 intermetallic stannide crystal structure band structure calculation
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Synthesis, Crystal Structure and Band Structure of EuMg_6Sn3.67 认领 引用
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作者 岳呈阳 周芳霞 +2 位作者 王明锋 张慧苹 雷晓武 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第4期495-500,共6页
EuMg6Sn3.67 has been synthesized by reacting the mixture of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. EuMg6Sn3.67 crystallizes in he... EuMg6Sn3.67 has been synthesized by reacting the mixture of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction study. EuMg6Sn3.67 crystallizes in hexagonal space group P63/m （No. 176） with a = 11.7259（4）, c = 4.5507（2） A, V= 541.88（4）A3 Z = 2, Mr = 734.60, Dc= 4.502 g/cm3, μ = 14.348 mm-1, F（000） = 638, the final R = 0.0128 and wR = 0.0378 for 464 observed reflections with 1 〉 2σ-（1）. EuMg6Sn3.67 is closely related to the Ba2Mg2GeT.33 structure type and features a three-dimensional [Mg6Sn3.67] framework with one-dimensional hexagonal tunnels along the c-axis occupied by the Eu atoms. Electronic structure calculation indicates that the title compound is metallic. 展开更多
关键词 intermetallic stannide crystal structure band structure calculation
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Metal-free π-conjugated hybrid g-C3N4 with tunable band structure for enhanced visible-light photocatalytic H2 production 认领 引用
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作者 Hengming Huang Kan Hu +8 位作者 Chen Xue Zhiliang Wang Zhenggang Fang Ling Zhou Menglong Sun Zhongzi Xu Jiahui Kou Lianzhou Wang Chunhua Lu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2021年第28期207-215,共9页
Development of low-cost and efficient photocatalytic materials with visible-light response is of urgent need for solving energy and environmental problems.Here,a metal-free two-dimensional(2D)π-conjugated hybrid g-C_... Development of low-cost and efficient photocatalytic materials with visible-light response is of urgent need for solving energy and environmental problems.Here,a metal-free two-dimensional(2D)π-conjugated hybrid g-C3N4photocatalyst with tunable band structure was prepared by a novel one-pot bottom-up method based on a supersaturated precipitation process of urea and triethanolamine(TEOA)solution.The microstructure of the hybrid g-C3N4is revealed to be a compound of periodic tri-s-triazine units grafted with N-doped graphene(GR)fragments.From experimental evidence and theoretical calculations,the two differentπ-conjugated fragments in the hybrid g-C3N4material are proved to construct a 2D in-plane junction structure,thereby expanding the light absorption range and accelerating the interface charge transfer.Theπ-conjugated electron coupling in the 2D photocatalyst eliminates the grain boundary effect,and the coupled highest occupied molecular orbital(HOMO)effectively promotes the separation of photo-induced charge carriers.Compared with the g-C3N4prepared by the conventional method,the visible-light H2 production activity of the optimized sample is enhanced by 253%.This work provides a new strategy of constructing metal-free g-C3N4hybrids for efficient photocatalytic water splitting. 展开更多
关键词 Metal-free Hybrid g-C3N4 Band structure Photocatalyst Hydrogen
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Synthesis,Crystal and Band Structures,and Optical Properties of Mercury Pnictide Halide Hg19As10Br18 认领 引用
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作者 邹建平 张龙珠 +2 位作者 曾桂生 罗旭彪 彭强 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第12期1827-1832,共6页
A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,... A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P with a = 11.262（4）,b = 11.352（4）,c = 12.309（5） ,α = 105.724（2）,β = 105.788（4）,γ = 109.0780（10）° and V = 1314.3（8） 3.The structure of 1 is composed of parallel perovskite-like layers bridged by the linearly coordinated Br atoms to form a three-dimensional framework.The optical properties were investigated in terms of the diffuse reflectance spectrum.The electronic band structure along with density of states（DOS） calculated by DFT method indicates that compound 1 is a semiconductor with an indirect band gap,and that the optical absorption is mainly originated from the charge transitions from Br-4p and As-4p to the Hg-6s states. 展开更多
关键词 band structure density functional calculations pnictide halides semiconductor solid-state reaction
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Band Structure and Optical Gain of InGaAs/GaAsBi Type-Ⅱ Quantum Wells Modeled by the k·p Model 认领 引用
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作者 Chang Wang Wenwu Pan +1 位作者 Konstantin Kolokolov Shumin Wang 《Chinese Physics Letters》 SCIE EI CAS CSCD 2018年第5期133-136,共4页
Optical gains of type-Ⅱ In Ga As/Ga As Bi quantum wells（QWs） with W, N, and M shapes are analyzed theoretically for near-infrared laser applications. The bandgap and wave functions are calculated using the self-con... Optical gains of type-Ⅱ In Ga As/Ga As Bi quantum wells（QWs） with W, N, and M shapes are analyzed theoretically for near-infrared laser applications. The bandgap and wave functions are calculated using the self-consistent k·p Hamiltonian, taking into account valence band mixing and the strain effect. Our calculations show that the M-shaped type-Ⅱ QWs are a promising structure for making 1.3 um lasers at room temperature because they can easily be used to obtain 1.3 um for photoluminescence with a proper thickness and have large wave-function overlap for high optical gain. 展开更多
关键词 As Bi In Ga Band Structure and Optical Gain of InGaAs/GaAsBi Type Quantum Wells Modeled by the k p Model
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Growth,Band Structure and Optical Properties of LiSrBO_3 Crystal 认领 引用
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作者 龚亚京 吴东升 +4 位作者 程文旦 张浩 陈达贵 张永春 阚子规 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2007年第10期1165-1170,共6页
The bulk crystal of LiSrBO3 （8.39 g） with a size of 21mm × 20mm × 15mm was grown by high temperature solution growth method. The relationship between growth habit and crystal structure was discussed. The t... The bulk crystal of LiSrBO3 （8.39 g） with a size of 21mm × 20mm × 15mm was grown by high temperature solution growth method. The relationship between growth habit and crystal structure was discussed. The transmission spectrum shows an UV absorption edge at about 300 nm. The melting temperature of this crystal was detemained to be 942 ℃ by DTA-TG measurement. The band structure of the LiSrBO3 crystal was studied by means of the first principle method. An indirect band gap was found to be about 4.0 eV, and a low dielectric constant was estimated to be about 1.9 in terms of theoretical results. 展开更多
关键词 high temperature spectrum band structure
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Frist-principles Band Structures Calculation of Tin-phthalocyanine 认领 引用
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作者 Yan-ting Yang Fu-gen Wu Zhi-gang Wei 《Chinese Journal of Chemical Physics》 SCIE EI CAS 2009年第5期497-501,I0001,I0002,共5页
We adopt the density function theory with generalized approximation by the Beeke exchange plus Lee-Yang-Parr correlation functional to calculate the electronic first-principles band structure of tin-phthalocyanine （S... We adopt the density function theory with generalized approximation by the Beeke exchange plus Lee-Yang-Parr correlation functional to calculate the electronic first-principles band structure of tin-phthalocyanine （SnPc）. The intermolecular interaction related to transport behavior was analyzed from the F-point wave function as well as from the bandwidths and band gaps. From the calculated bandwidths of the frontier bands as well as the effective masses of the electron and hole, it can be concluded that the mobility of the electron is about two times larger than that of the hole. Furthermore, when several bands near the Fermi surface are taken into account, we find that the interband gaps within the unoccupied bands are generally smaller than those of the occupied bands, indicating that the electron can hop from one band to another which is much easier than the hole. This may happen through electron-phonon coupling for instance, thus effectively yielding an even larger mobility for the electron than for the hole. These facts indicate that in SnPc the electrons are the dominant carriers in transport, in contrast to most organic materials. 展开更多
关键词 Ab initio calculation Band structure Density functional theory Effective mass
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Band structures of strained kagome lattices 认领 引用
20
作者 徐露婷 杨帆 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第2期456-463,共8页
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
关键词 kagome lattice strain band structure engineering
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