层状材料中一个简单晶格模型的比热计算

本文采用Born势和简单立方结构计算了层状材料的晶格比热。发现当层伏材料层厚较小时(约在十几层以内),界面态对晶格比热有明显影响。但随层厚增大,比热下降,且基本与界面态及层厚无关。文中还比较了准周期超晶格与周期超晶格两者的晶格比热。 关键词：     

半导体应变超晶格结构与界面的X射线双晶衍射研究

本文应用X射线在畸变晶体中的动力学衍射理论,分析了超晶格衍射峰强度分布的规律,计算了应变超晶格中界面变化,层厚波动对双晶摇摆曲线的影响,并初步探讨了超晶格衍射峰之间的小峰消失以及衍射峰宽化的原因,研究表明,衍射峰强度分布依赖于超晶格周期中层厚、成份及应变的综合效果,界面和层厚波动将对摇摆曲线产生一定影响,而晶格弯曲是使衍射峰宽化的主要原因。     

基于界面原子混合的材料导热性能

构造了界面具有原子混合的硅锗(Si/Ge)单界面和超晶格结构.采用非平衡分子动力学模拟研究了界面原子混合对于单界面和超晶格结构热导率的影响,重点研究了界面原子混合层数、环境温度、体系总长以及周期长度对不同晶格结构热导率的影响.结果表明:由于声子的“桥接”机制,2层和4层界面原子混合能提高单一界面和少周期数的超晶格的热导率,但是在多周期体系中,具有原子混合时的热导率要低于完美界面时的热导率;界面原子混合会破坏超晶格中声子的相干性输运,一定程度引起热导率降低;完美界面超晶格具有明显的温度效应,而具有原子混合的超晶格热导率对温度的敏感性较低.     

晶格匹配InAs/AlSb超晶格材料的分子束外延生长研究

InAs/GaSb超晶格是量子级联激光器(quantum cascade lase,QCL)和带间级联激光器(interband cascade lasers,ICL)结构中重要的组成,特别是作为ICL的上下超晶格波导层是由大量的超薄外延层(纳米量级)交替生长而成,细微的晶格失配便会直接导致材料晶体质量变差,而且每层的厚度和组分变化会强烈影响材料结构性能.论文研究验证了InAs/GaSb超晶格材料生长的最佳温度约在420℃.通过在衬底旋转的情况下生长40周期短周期GaSb/AlSb和InAs/GaSb超晶格,并采用XRD测量拟合获得了GaSb和AlSb层厚分别为5.448 nm和3.921 nm,以及InAs和GaSb层厚分别为8.998 nm和13.77 nm,误差在10%以内,获得了InAs/AlSb超晶格的生长最优条件.在GaSb衬底上生长晶格匹配的40周期的InAs/AlSb超晶格波导层,充分考虑飘逸As注入对InAs/AlSb超晶格平均晶格常数的影响,在固定SOAK时间为3 s的条件下,通过变化As压为1.7×10^-6 mbar来调整个超晶格的平均晶格常...     

近周期超晶格中的声学声子及其光散射特性

利用转移矩阵方法计算了近周期超晶格体系（包括有限周期数的超晶格、耦合超晶格、层厚起伏和层厚渐变的超晶格）中声学声子的喇曼散射谱．结果表明上述近周期超晶格的光散射特性与理想严格周期的体系和完全无序的体系都不相同，呈现出许多独特的性质．对有限周期数的超晶格，由于边界的存在，喇曼谱中除了理想超晶格中存在的折叠声学声子峰（主峰）外，还会出现一系列等间距分布的卫星峰．对耦合超晶格体系，理想超晶格中存在的主峰将出现分裂．对层厚起伏变化的超晶格，主峰呈现非对称展宽，展宽主要出现在高波数端．计算结果和实验测得的谱线作了比 关键词：     

生长在Si(OO1)衬底上的超晶格(Si_2)_4/(GaAs)_4的电子能带结构及光学性质

按照Peressi等的第一性原理赝势计算得到的原子几何构形及能带边不连续值,采用紧束缚方法计算了生长在Si(001)衬底上的超晶格(Si_2)_4/(GaAs)_4的电子能带结构及光跃迁振子强度.相应于两种不同的原子几何构形:X端界面及Y端界面情况,超晶格具有不同的基本带隙.但是不管哪种情况,它们都存在能量近乎简并的两类导带底能谷——Γ能谷及△能谷,它们的价带顶都处在Γ点.X端界面超晶格的价带顶附近的状态主要由GaAs层的价态波函数组成.对于Y端界面超晶格的价带顶附近的状态,Si层和GaAs层的价态波函数     

周期数N不同的(Ce_(0.8)SmO_(2-δ))/YSZ)_N超晶格薄膜的阻抗性质

采用脉冲激光溅射技术,在MgO单晶片衬底上,以SrTiO_3作为缓冲层,交替沉积Ce_(0.8)Sm_(0.2)O_(2-δ)(SDC)和8 mol%Y_2O_3:ZrO_2(YSZ),制备了不同周期数的(SDC/YSZ)N超晶格电解质薄膜.利用扫描电子显微镜,X射线衍射和交流阻抗对其形貌、相结构和电学性能进行了表征.研究结果表明,薄膜具有优良的超晶格结构,层与层间的界面清晰.阻抗分析表明,周期数越多的样品显示出很小的活化能(约0.768 eV).该结果表明:周期数越多的SDC/YSZ超晶格是更为理想的低温固体氧化物燃料电池电解质.     

a-Si:H/a-SiN_x:H超晶格中空间电势分布和光电导的理论计算

本文从a-Si:H体材料的缺陷态模型出发,考虑在a-Si:H/a-SiN:H超晶格中由于空间电荷转移掺杂效应,以及界面不对称引起的a-Si:H阱层的能带下降和弯曲,严格求解空间电势分布和电荷分布,发现a-Si:H阱层中能带的下降值远大于由界面电荷不对称所引起的两端电势能差,且随转移到阱层中的电荷总量的变化非常敏感。空间电荷分布比较平缓,当不对称参数K=0.9时,空间电荷浓度的最大差值不到两倍。在此基础上,计算了超晶格中光电导的温度曲线,发现引起超晶格中暗电导和光电导相对于单层膜增大的主要原因是转移电荷量的多少,而界面电荷不对称的影响则小得多。计算中对带尾态采用Simmons-Taylor理论,考虑a-Si:H中悬挂键的相关性,并用巨正则分布讨论其在复合过程中的行为。     

基于光子晶体塔姆态的带隙分裂

将由两个一维介质层光子晶体组成的异质结拓展为超晶格结构,分析了该结构的能带和透射谱。该超晶格结构可以产生多个界面隧穿态,它们之间的耦合可产生新的通带。研究结果表明,该通带的宽度随光子晶体的周期数变化,而通带的中心位置保持不变。当光子晶体周期数取特定值时,这个通带将发生分裂,在带间产生零相位带隙或π相位带隙。     

SiO/SiO_2超晶格结构界面发光的研究

利用热蒸发技术在硅衬底上制备了层厚不同的SiO/SiO2超晶格样品.对其光致发光谱进行研究发现,随着SiO/SiO2超晶格中SiO层厚度的增加,发光峰在400～600 nm之间移动.研究表明,样品的发光中心来自于SiO/SiO2界面处的缺陷发光(界面态发光).即在样品沉积的过程中,在SiO/SiO2的界面处由于晶格的不连续性,会形成大量的Si-O悬挂键,这些悬挂键本身相互结合可以形成一定数量的缺陷,同时由于O原子容易脱离Si原子的束缚而产生扩散,因此,这些悬挂键可以与扩散的O原子结合,随着SiO层厚度的增加,在SiO/SiO2的界面处先后出现WOB(O3<≡Si-O-O·),NOV(O3≡Si-Si≡O3),E'中心(O≡Si·),NBOHC(O3≡Si-O·)等缺陷,这些缺陷在SiO层厚度增大的过程中对发光先后起到主导作用,从而使得发光峰产生红移.     

用高分辨透射电镜对MOCVD生长的ZnSe1-xSx-ZnSe应变超晶格结构的研究

本文利用高分辨电子显微镜(TEM)从原子尺度对MOCVD生长的ZnSe_1-xS_x-Znse应变超晶格的精细结构进行了细致观察.通过对缺陷的种类、分布的分析提出缺陷的产生原因与过渡层质量有直接关系,通过改善过渡层的成份及各层间的厚度可制备出结构较完整以及较平整的超晶格薄层材料.     

Calculation of subband breadth of GaAs/AlGaAs superlattice

From the view of electron waving, taking account of the electron wave reflections at the interface between the well and the potential barrier layer we discuss the electronic states above the barriers in a GaAs/AlGaAs superlattice. We present a new method on calculating the breadth of the subband and the calculated breadth of GaAs/AlGaAs superlattice is in good agreement with experimental results.     

薄膜界面粗糙对双晶摇摆曲线的影响

用X射线衍射动力学理论,模拟计算InP衬底上InGaAs/AllnAs超晶格和InGaAs单层膜的X射线双晶摇摆曲线,计算结果表明:薄膜界面粗糙对单层膜的衍射峰和超晶格的零级衍射峰影响较小,但却明显影响单层膜衍射干涉条纹和超晶格的±1级卫星峰,随着平均界面粗糙度的增大,单层膜衍射干涉条纹强度减弱并趋于消失;超晶格的±1级卫星峰变弱并逐渐展宽,理论计算的模拟双晶摇摆曲线与超晶格实验曲线比较表明:高质量匹配In_0.53Ga_0.47As(85?)/Al_{0.4 关键词：}     

Below-bandgap refractive index of AlAs/GaAs multiple quantum wells

Precision reflection measurements were performed on GaAs/AlAs superlattices of the same composition but different layer spacings. Nonlinear-least-squares fits to the data were performed to a single layer. Measurements were extracted for the superlattice thickness, thickness of a disturbed interface layer between the superlattice and substrate, the uniformity in composition and/or spacing and the composition. It was demonstrated that these nondestructive measurements in the infrared region (3000 to 12 000 cm^–1) in conjunction with a simple single layer model are capable of accurately yielding the above quantities with high precision.     

The electronic structure of Si/GaP(110) interface and superlattice

It is argued that the (110) interface between group IV and III–V semiconductors are more likely to lend themselves to fabrication via MBE techniques. Results for the electronic structure of Si-GaP(110) superlattice are reported for the first time. Both, interface states and two dimensionally confined states are found. Sensitivity of the energy and charge distribution of these states to the interfacial geometry and the band edge discontinuity is investigated. The results are contrasted with the situation found for lattice matched III–V compound semiconductor systems such as GaAs/AlAs and GaSb/InAs.     

Critical phenomena in ferromagnetic superlattices

Within the framework of the high-temperature series expansions technique, we examine the phase transition and the critical phenomena of a two-component superlattice with simple cubic structure, through three models: Ising, XY and Heisenberg. The reduced critical temperature of the system is studied as a function of the thickness of the constituents and the exchange interactions in each material, and within the interface. We show the existence of a critical thickness of the unit cell at which the reduced critical temperature of the binary superlattice remains insensitive to the exchange coupling within the interfaces. The values of the effective critical exponent γ _eff associated with the magnetic susceptibility agreed with the universal classes in the limit cases where the superlattice is still comparable to an infinite simple cubic lattice. We attribute the breakdown in the universality hypothesis to the crossover effects.     

First-principles study of interface relaxation effect on interface and electronic structures of InAs/GaSb superlattices with different interface types

We have implemented first-principles relativistic pseudopotential calculations within general gradient approximation to investigate the structural and electronic properties of quaternary InAs/GaSb superlattices with an InSb or GaAs type of interface. Because of the complexity and low symmetry of the quaternary interfaces, the interface energy and strain in the InAs/GaSb superlattice system have been calculated to determine the equilibrium interface structural parameters. The band structures of InAs/GaSb superlattices with InSb and GaAs interfaces have been calculated with respect to the lattice constant and atomic position relaxations of the superlattice interfaces. The calculation of the relativistic Hartree–Fock pseudopotential in local density approximation has also been performed to verify the calculated band structure results that have been predicted in other empirical theories. The calculated band structures of InAs/GaSb superlattices with different types of interface (InSb or GaAs) have been systematically compared. We find that the virtual–crystal approximation fails to properly describe the quaternary InAs/GaSb superlattice system, and the chemical bonding and ionicity of anion atoms are essential in determining the interface and electronic structures of InAs/GaSb superlattice system.     

Internal surface effects in superlattices in contact with substrate

Using the direct matching procedure and the interface response theory, the effects of the internal surface of a superlattice (i.e., the substrate/superlattice interface) are studied as a function of superlattice parameters while the substrate parameters are kept constant. Surface states are found inside mini-gaps and their localization properties are investigated. The crossings of these states with mini-bands are observed and examined by means of the variational density of states.