应力调控BlueP/XTe2(X=Mo,W)范德瓦耳斯异质结电子结构及光学性质理论研究

通过第一性原理计算探讨了蓝磷烯与过渡金属硫化物MoTe₂/WTe₂形成范德瓦耳斯异质结的电子结构和光学性质,以及施加双轴应力对相关性质的影响.计算结果表明,形成BlueP/XTe₂(X=Mo,W)异质结,二者能带排列为间接带隙type-Ⅱ并有较强的红外光吸收,同时屏蔽特性增强.随压缩应力增加,BlueP/XTe₂转变为直接带隙type-Ⅱ能带排列最后转变为金属性;随拉伸应力增加,异质结转变为间接带隙type-Ⅰ能带排列.外加应力也能有效调控异质结的光吸收性质,随压缩应力增加吸收边红移,光吸收响应拓展至中红外光谱区且吸收系数增大;BlueP/MoTe₂较BlueP/WTe₂在中红外至红外光区间表现出更强的光吸收响应;静态介电常数ε1(0)大幅增加.结果表明,压缩应力对BlueP/MoTe₂和BlueP/WTe₂能带排列、光吸收特性均有显著的调控作用,其中BlueP/MoTe₂对调控更敏感,这些特性也使BlueP/XTe₂异质结在窄禁带中红外半导体材料及光电器件具有令人期待的应用价值.     

激光束诱导电流法提取HgCdTe光伏探测器的电子扩散长度

由于得到HgCdTe扩散长度L_p的标准测试结构会损伤p-n结单元,实验中广泛采用激光束诱导电流（LBIC）提取的等效扩散长度L来代替L_p.本文通过二维数值模拟,分析了等效扩散长度L和扩散长度L_p 的关系.二者的比例关系为L/L_p=1.1,该基本关系不受器件的关键参数如掺杂浓度、载流子寿命、载流子迁移率等的影响.最后将激光束 关键词： 碲镉汞 激光束诱导电流 扩散长度     

应变和电场对Ga2SeTe/In2Se3异质结电子结构和光学性质的影响

异质结构的构筑与堆垛是新型二维材料物性调控及应用的有效策略.基于密度泛函理论的第一性原理计算,本文研究了4种不同堆叠构型的新型二维Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结的电子结构和光学性质. 4种异质结构型均为Ⅱ型能带结构的间接带隙半导体,光致电子的供体和受体材料由二维In₂Se₃的极化方向决定.光吸收度在可见光区域高达25%,有利于太阳可见光的有效利用.双轴应变可诱导直接-间接带隙转变,外加电场能有效调控异质结构带隙,使AA2叠加构型的带隙从0.195 eV单调增大到0.714 eV,AB2叠加构型的带隙从0.859 eV单调减小到0.058 eV,两种调控作用下异质结的能带始终保持Ⅱ型结构.压缩应变作用下的异质结在波长较短的可见光区域表现出更优异的光吸收能力.这些研究结果揭示了Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结电子结构的调控机理,为新型光电器件的设计提供理论指导.     

Z型InN/SnS2范德华异质结增强光催化水分解

寻找高效的光催化剂分解水制氢是解决能源危机和环境问题的有效途径之一.基于第一性原理,对InN/SnS₂异质结的几何结构、电子结构和光催化水分解性能进行研究.结果表明InN/SnS₂异质结是具有的Ⅱ型能带排列半导体材料可以有效地分离电子空穴对.在光激发下,较小的带隙以及合适的内建电场使得光生载流子迁移路径成“Z”字型,这保留了InN/SnS₂异质结强氧化还原能力.光生电子在InN的导带底累积并发生析氢反应,而积累在SnS₂上的光生空穴使析氧反应自发发生.它们的带边位置都跨越了水的氧化还原电位,证明能够实现水的完全分解.因此,InN/SnS₂异质结有希望成为高效光解水催化剂.     

HgCdTe红外探测器离子注入剂量优化研究

在中波响应波段的p型Hg_0.709Cd_0.291Te(MCT)分子束外延生长薄膜上，利用材料芯片技术获得叠加注入不同硼离子剂量的系列大光敏元面积(500μm×500μm)的n-op-p结.通过测量液氮温度下不同离子注入剂量单元的电流-电压特性和对零偏微分电阻R₀分析，观测到p-n结的性能与硼离子注入剂量明显的依赖关系.在另一片薄膜材料(镉组分值为0.2743)上通过该方法获得R₀A优于现有常规数值的探测器单元. 关键词： p-n结 离子注入 碲镉汞薄膜     

Ge64-xCx合金的能带结构和光学性质的第一性原理计算

基于第一性原理密度泛函理论(DFT),广义梯度近似下的GGA+U方法,计算了Ge_64-xC_x(x=0～3)合金体系的能带结构和光学性质.计算结果显示,纯Ge的带隙宽度数值与实验值相符,为0.732 eV.在本文所研究的C浓度范围内Ge_64-xC_x(x=1～3)均转变成直接带隙,带隙随C原子的增加逐渐减小.光学性质的计算结果表明,C原子引入对所有的光学性质均产生影响,随着C浓度的增加Ge_64-xC_x合金的静态介电常数增大,在近红外区的吸收系数增大,且吸收光谱红移,对于Ge₆₁C₃吸收边延伸至中红外区.C原子掺杂使体系对光的利用率增强,Ge_64-xC_x合金的载流子寿命和光催化能力也随C浓度的变化而变化.Ge_64-xC_x合金有希望成为在近红外、中红外区域的光学材料.     

B+注入HgCdTe外延材料的红外透射光谱分析

运用多层模型和膜系传递矩阵以及非线性二乘法，模拟了B+注入碲镉汞外延材料的红外透射光谱，结果表明B+注入碲镉汞外延材料的红外透射光谱能够很好地理论再现，并由此获得了结区的自由载流子浓度分布、迁移率、面自由载流子浓度以及折射率和消光系数等相关参量，所得结果与微分Hall法测试的结果是一致的.计算结果也表明B+注入HgCdTe导致红外透射率变化的根本原因是注入层的高载流子浓度的等离子效应改变了该层的折射率和消光系数.     

六角蜂窝结构光子晶体异质结带隙特性研究

利用蜂窝结构光子晶体具有两个范围较大绝对带隙的特性，设计新型六角蜂窝结构光子晶体异质结，采用平面波展开和超晶胞相结合的方法来研究异质结的能带结构特性.给出异质结的结构和相应的能带图，分析异质结界面传导模，研究两侧结构作横向拉开和侧向滑移时对传导模的影响，讨论这些结构的实际可行性.计算结果表明，没有任何晶格移动，此种结构异质结在绝对带隙中就有导模存在，两边晶格横向拉开对导模影响较大，而侧向滑移的影响则较小. 关键词： 光子晶体 异质结 光子带隙 超晶胞     

利用同步辐射光电子能谱技术测量ZnO/PbTe异质结的能带带阶

异质结结构界面的能带带阶是一个非常重要的参数,该参数的精确确定直接影响异质结的光电性质研究以及异质结在光电器件上的应用.利用同步辐射光电子能谱技术测量了ZnO/PbTe异质结结构的能带带阶.测量得到该异质结价带带阶为2.56 eV,导带带阶为0.49 eV,是一个典型的类型I的能带排列.利用变厚度扫描的测量方法发现,ZnO/PbTe界面存在两种键,分别是Pb—O键(低结合能)和Pb—Te键(高结合能).在ZnO/PbTe异质结界面的能带排列中导带带阶较小,而价带带阶较大,这一能带结构有利于PbTe中的激发电子输运到ZnO导电层中.该类结构在新型太阳电池、中红外探测器、激光器等器件中具有潜在的应用价值.     

钙钛矿CsPbX3(X=Cl,Br,I)与五环石墨烯范德瓦耳斯异质结的界面相互作用和光电性能的第一性原理研究

异质结工程是一种提高半导体材料光电性能的有效方法.本文构建了全无机钙钛矿CsPbX₃(X=Cl,Br,I)和二维五环石墨烯penta-graphene(PG)的新型范德瓦耳斯(vdW)异质结,利用第一性原理研究了CsPbX₃-PG异质结不同界面接触的稳定性,进而计算了稳定性较好的Pb-X接触界面异质结的电子结构和光电性能.研究结果表明,CsPbX₃-PG(X=Cl,Br,I)异质结具有II型能带排列特征,能级差距由Cl向I逐渐缩小,具有良好的光生载流子分离能力和电荷输运性质.此外,研究发现CsPbX₃-PG异质结能有效拓宽材料的光吸收谱范围,并能显著提高其光吸收能力,尤其是CsPbI₃具有最优的光吸收性能.经理论估算,CsPbX₃-PG的光电功率转换效率(PCE)可高达21%.这些结果表明,全无机金属卤化物钙钛矿CsPbX₃-PG异质结可以有效地提高半导体材料的光电性能,预期在光电转换器件中具有重要的应用潜力.     

Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions

x C_yN_z nanotubes and related heterojunctions have been studied using both ab initio and semi-empirical approaches. Pure BN nanotubes present a very stable quasiparticle band gap around 5.5–6.0 eV independent of the tube radius and helicity. The bottom of the conduction bands is controlled by a nearly-free-electronn state localized inside the nanotube, suggesting interesting properties under doping. In the case of nanotubes with BC₂N stoichiometry, we show that in the thermodynamic limit the system is driven towards segregation of pure C and BN sections. This demixing significantly affects the electronic properties of such materials. The same process of segregation into BC₃ islands is evidenced in the case of B-doped carbon nanotubes. These spontaneous segregation processes lead to the formation of quantum dots or nanotube heterojunctions. In particular, C/BN superlattices or isolated junctions have been investigated as specific examples of the wide variety of electronic devices that can be realized using such nanotubes. Received: 27 November 1998 / Accepted: 14 December 1998     

异质结价带边不连续△Ev的理论计算

本文采用基于密度泛函理论的LMTO-ASA能带从头计算方法,研究了超晶格界面附近的平均sp³杂化能E_z。数值计算结果表明,E_z是计算价带边不连续E_v值的一个合理参考能级,由此得到几种异质结的E_v值均与一些典型的理论计算方法所得结果以及实验结果符合较好。 关键词：     

The method for calculation of carrier concentration in narrow-gap n-type doped Hg<Subscript>1−x</Subscript>Cd<Subscript>x</Subscript>Te structures

A simple method for the computation of carrier concentration in n-type doped Hg_1?xCd_xTe (MCT) structures is proposed. The method is based on the postulate of the existence of donor bands. In our model the donor bands are postulated to have a Gaussian distribution of density of states characterized by two parameters only (mean energy for this distribution and standard deviation). These parameters could be obtained with experimental data, which were comprised of a wide range of doping levels for various kinds of dopants.     

Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation

Employing first-principles density functional theory (DFT), the structures and electronic and mechanical properties of Al(111)/ZrB₂(0001) heterojunctions are investigated. It is found that both B-terminated ZrB₂(0001) and Zr-terminated ZrB₂(0001) can form heterojunction interfaces with Al(111) surface. The heterojunction with B-terminated ZrB₂(0001) is demonstrated to be most stable by comparing the surface adhesion energies of six different heterojunction models. In the stable configurations, the Al atom is found projecting to the hexagonal hollow site of neighbouring boron layer for the B-terminated ZrB₂(001), and locating at the top site of the boron atoms for Zr-terminated ZrB₂(001) interface. The mechanisms of interface interaction are investigated by density of states, charge density difference and band structure calculations. It is found that covalent bonds between surface Al atoms and B atoms are formed in the B-terminated heterojunction, whereas the Al atoms and Zr atoms are stabilised by interface metallic bonds for the Zr-terminated case. Mechanical properties of Al/ZrB₂ heterojunctions are also predicted in the current work. The values of moduli of Al/ZrB₂ heterojunctions are determined to be between those of single crystal Al and ZrB₂, which exhibit the transition of mechanical strength between two bulk phases. DFT calculations with the current models provide the mechanical properties for each heterojunction and the corresponding contributions by each type of interface in the composite materials. This work paves the way for industrial applications of Al(111)/ZrB₂(0001) heterojunctions.     

强梯度磁场下金属熔体中析出相晶粒迁移的动力学研究

建立了梯度磁场下金属熔体中晶粒迁移的一般动力学模型，导出了磁场对导电熔体黏度的影响规律，得到了迁移速度的解析解和迁移距离的分析解.导电熔体的有效黏度随磁场强度的平方成线性递增关系.迁移速度达到终极速度的时间为10^-3s数量级.终极速度随着磁场强度的增加而迅速减小，表明强磁场对晶粒迁移有抑制作用.迁移距离和迁移率与磁场分布密切相关.为观察初晶硅的迁移状况，将Al-18wt%Si合金在650℃保温60min后，施加强梯度磁场（B_z=5 T，B_zdB_z/dz=-224T²·m^-1）对熔体作用不同时间并淬火，结果表明，晶粒半径大于等于40μm的初晶硅在120s内大部分完成迁移，与理论计算符合. 关键词： 强梯度磁场 析出相 迁移 刚体动力学     

Superconducting coherent quasiparticle weight in high-Tc superconductor from angle-resolved photoemission

We study the doping and temperature dependence of the single-particle coherent weight, z_A, for high-T_c superconductors Bi₂Sr₂CaCu₂O_8+x using angle-resolved photoemission. We find that at low temperatures the coherent weight z_A at (π,0) is proportional to the carrier concentration x and that the temperature-dependence of z_A is similar to that of the c-axis superfluid density. We show that, for a wide range of carrier concentration, the superconducting transition temperature scales with the product of the low-temperature coherent weight and the maximum superconducting gap.     

AlN, GaN, AlxGa1 − xN nanotubes and GaN/AlxGa1 − xN nanotube heterojunctions

Semiconductor optoelectronic devices based on GaN and on InGaN or AlGaN alloys and superlattices can operate in a wide range of wavelengths, from far infrared to near ultraviolet region. The efficiency of these devices could be enhanced by shrinking the size and increasing the density of the semiconductor components. Nanostructured materials are natural candidates to fulfill these requirements. Here we use the density functional theory to study the electronic and structural properties of (10,0) GaN, AlN, Al_xGa_1 − xN nanotubes and GaN/Al_xGa_1 − xN heterojunctions, 0<x<1. The Al_xGa_1 − xN nanotubes exhibit direct band gaps for the whole range of Al compositions, with band gaps varying from 3.45 to 4.85 eV, and a negative band gap bowing coefficient of −0.14 eV. The GaN/Al_xGa_1 − xN nanotube heterojunctions show a type-I band alignment, with the valence band offsets showing a non-linear dependence with the Al content in the nanotube alloy. The results show the possibility of engineering the band gaps and band offsets of these III-nitrides nanotubes by alloying on the cation sites.     

I–V characteristics of ZnO/Cu2O thin film n–i–p heterojunction

ZnO/Cu₂O thin film n–i–p heterojunctions were fabricated by magnetron sputtering. The microstructure, optical, and electrical properties of n-type (n‐) ZnO, insulating (i‐) ZnO, and p-type (p‐) Cu₂O films deposited on glass substrates were characterized by X-Ray diffraction (XRD), spectrophotometer, and the van der Pauw method, respectively. XRD results show that the mean grain size of i-ZnO film is much larger than that of n-ZnO film. The optical band gap energies of n-ZnO, i-ZnO, and p-Cu₂O film are 3.27, 3.47, and 2.00 eV, respectively. The carrier concentration of n-ZnO film is two orders of magnitude larger than that of p-Cu₂O film. The current–voltage (I–V) characteristics of ZnO/Cu₂O thin film n–i–p heterojunctions with different i-ZnO film thicknesses were investigated. Results show that ZnO/Cu₂O n–i–p heterojunctions have well-defined rectifying behavior. All ideality factors of these n–i–p heterojunctions are larger than 2.0. The forward bias threshold voltage and ideality factor increase when i-ZnO layer thickness increases from 100 to 200 nm. An energy band diagram was proposed to analyze the I–V characteristics of these n–i–p heterojunctions.     

Electronic structure of solid solutions of argentum halide and heterojunctions based on them

The electronic structure and optical functions of solid solutions of AgCl _1−x Br _x and AgBr _1−x I _x and graded heterojunctions based on them are investigated within the framework of the theory of functional local density by the pseudopotential method in a basic set of numerical sp³d⁵ pseudo-orbitals. The band structure parameters and their dependence on x are determined, and the widths of the valence and forbidden band are shown to vary in a nonlinear fashion. A model of heterocontacts of argentum halide is proposed, and the directions of charge carrier transfer are identified.__________Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 10–14, November 2004.     

Infrared magnetooptic — A tool for the determination of the effective mass

The analysis of the magnetooptical effects of heavily doped materials at the plasma edge yields the concentration dependence of the effective cyclotron mass. Therefore these experiments support the general diskussion about the nonparabolicity of a band, the position of the Fermi level at high degenerated semiconductors and the determination of the dispersion function. Experimental results of the magnetooptical determinedm _c ^* (N) function are compared with coresponding band structure calculations. A matrix calculation model, which describes the symmetrical magnetooptical transmission effects as well as the asymmetrical magnetooptical reflection effects of arbitrary successions of coherent films and incoherent substrates consitently, is used to determine free carrier density profilesN (z) of inhomogeneously doped semiconductors non-destructively. This application of the matrix formalism requires the knowledge of them ^* (N)-function. The influence of the effective cyclotron mass on thedifferential magnetooptical interference structures caused by buried density profiles is discussed.