Hole effective mass in strained Si (111)

The directional, averaged, and density-of-states effective masses of holes have been calculated for strained Si/(111)Si1-xGex. The results for the directional effective mass show that the effect of strain makes the constant energy surface of heavy holes more obvious warping than that in relaxed Si. The [111] and [110] directional effective masses of heavy holes decrease significantly under strain. It is found that the averaged effective mass of heavy holes decreases with increasing Ge fraction, while that o...     

Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces

Distortions of the sqrt[3]x sqrt[3] Sn/Ge(111) and Sn/Si(111) surfaces are shown to reflect a disproportionation of an integer pseudocharge, Q, related to the surface band occupancy. A novel understanding of the (3 x 3)-1U ("1 up, 2 down") and 2U ("2 up, 1 down") distortions of Sn/Ge(111) is obtained by a theoretical study of the phase diagram under strain. Positive strain keeps the unstrained value Q=3 but removes distortions. Negative strain attracts pseudocharge from the valence band causing first a (3 x 3)-2U distortion (Q=4) on both Sn/Ge and Sn/Si, and eventually a (sqrt[3] x sqrt[3])-3U ("all up") state with Q=6. The possibility of a fluctuating phase in unstrained Sn/Si(111) is discussed.     

Unraveling the effect of uniaxial strain on thermoelectric properties of Mg_2Si: A density functional theory study

In this work, the effect of uniaxial strain on electronic and thermoelectric properties of magnesium silicide using density functional theory(DFT) and Boltzmann transport equations has been studied. We have found that the value of band gap increases with tensile strain and decreases with compressive strain. The variations of electrical conductivity,Seebeck coefficient, electronic thermal conductivity, and power factor with temperatures have been calculated. The Seebeck coefficient and power factor are observed to be modified strongly with strain. The value of power factor is found to be higher in comparison with the unstrained structure at 2% tensile strain. We have also calculated phonon dispersion, phonon density of states, specific heat at constant volume, and lattice thermal conductivity of material under uniaxial strain. The phonon properties and lattice thermal conductivity of Mg_2Si under uniaxial strain have been explored first time in this report.     

Si衬底上分子束外延Ge,Si时的反射式高能电子衍射强度振荡观察

本文观察了在Si(100)和Si(111)衬底上分子束外延Si,Ge时的反射式高能电子衍射(RHEED)强度振荡现象。其振荡特性表明,外延一定厚度的缓冲层可以改善表面的平整性,较慢的生长速率或中断生长一段时间有利于外延膜晶体质量的提高。Si(100)上外延Si或Ge时,沿[100]和[110]方位观测到的振荡特性均为单原子模式,起因于表面存在双畴(2×1)再构;而Si(111)上外延Ge时,[112]方位观测到的振荡为双原子层模式,但在[110]方位观察到不均匀周期的强度振荡行为。两种衬底上保持RHEED     

Hole mobility enhancement in uniaxial stressed Ge dependence on stress and transport direction

Utilizing a six-band k.p valence band calculations that considered a strained perturbation Hamiltonian, uniaxial stress-induced valence band structure parameters for Ge such as band edge energy shift, split, and effective mass were quantitatively evaluated. Based on these valence band parameters, the dependence of hole mobility on uniaxial stress (direction, type, and magnitude) and hole transport direction was theoretical studied. The results show that the hole mobility had a strong dependence on the transport direction and uniaxial stress. The hole mobility enhancement can be found for all transport directions and uniaxial stess configurations, and the hole transport along the [110] direction under the uniaxial [110] compressive stress had the highest mobility compared to other transport directions and stress configurations.     

Biaxial strain-induced enhancement in the thermoelectric performance of monolayer WSe_2

The effects of biaxial strain on the electronic structure and thermoelectric properties of monolayer WSe_2 have been investigated by using first-principles calculations and the semi-classical Boltzmann transport theory. The electronic band gap decreases under strain, and the band structure near the Fermi level of monolayer WSe_2 is modified by the applied biaxial strain. Furthermore, the doping dependence of the thermoelectric properties of n-and p-doped monolayer WSe_2 under biaxial strain is estimated. The obtained results show that the power factor of n-doped monolayer WSe_2 can be increased by compressive strain while that of p-doping can be increased with tensile strain. Strain engineering thus provides a direct method to control the electronic and thermoelectric properties in these two-dimensional transition metal dichalcogenides materials.     

Double diffraction spots in RHEED patterns from clean Ge(111) and Si(001) surfaces

In RHEED patterns from clean Ge(111) and Si(001) surfaces, extra diffraction spots have been observed with superlattice reflection spots due to Ge(111) 2 × 8 and Si(001) 2 × 1 surface structures. The extra spots have not been found out in many previous LEED and RHEED patterns of clean Ge(111) and Si(001) surfaces. When the Ge(111) and Si(001) samples were rotated about an axis normal to the surfaces so as to vary the incident direction of the primary electron beam, the intensity of the extra spots showed a remarkable dependence upon the incident direction and they became invisible in some incident directions, in spite of the experimental condition that an Ewald sphere intersected reciprocal lattice rods of the extra spots. In this study, the extra spots are understood as forbidden reflection spots resulting from double diffraction of superlattice reflections of the surface structures, and the remarkable dependence of their intensity upon the incident direction is explained in terms of excitation of the surface wave of the superlattice reflections. These results suggest that the intensity of diffraction spots in RHEED patterns may be greatly influenced by the surface wave excitation of fundamental and superlattice reflections.     

Mg2Si化合物在静水压下的电子输运性能研究

本文基于第一性原理采用全电势线性缀加平面波方法和波尔兹曼理论运算了在静水压下Mg₂Si的电子和热电性能. 研究发现, 对于n型载流子控制Mg₂Si输运性质, 应变达到0.02时, 室温情况下, 热电性能参数得到了明显提高, 其塞贝克系数增幅为26%, 功率因数增幅47%; 高温时, 功率因数增幅45%. 而对于主要载流子为空穴时, 其热电系数最值出现在应变为0.01时. 但其数值与未施加静水压的结构相比提高不多, 表明对于p型Mg₂Si半导体应变对其输运性能的影响不大. 并且结合电子能带结构图解释这些现象.     

Valence band structure of strained Si/(111)Si_(1-x)Ge_x

The strained Si techique has been widely adopted in the high-speed and high-performance devices and circuits. Based on the valence band E-k relations of strained Si/(111)Si1-xGex, the valence band and hole effective mass along the [111] and [-110] directions were obtained in this work. In comparison with the relaxed Si, the valence band edge degeneracy was partially lifted, and the significant change was observed band structures along the [111] and [-110] directions, as well as in its corresponding hole eff...     

Interplay of surface morphology, strain relief, and surface stress during surfactant mediated epitaxy of Ge on Si

Lattice-mismatch-induced surface or film stress has significant influence on the morphology of heteroepitaxial films. This is demonstrated using Sb surfactant-mediated epitaxy of Ge on Si(111). The surfactant forces a two-dimensional growth of a continous Ge film instead of islanding. Two qualitatively different growth regimes are observed. Elastic relaxation: Prior to the generation of strain-relieving defects the Ge film grows pseudomorphically with the Si lattice constant and is under strong compressive stress. The Ge film relieves strain by forming a rough surface on a nm scale which allows partial elastic relaxation towards the Ge bulk lattice constant. The unfavorable increase of surface area is outbalanced by the large decrease of strain energy. The change of film stress and surface morphology is monitored in situ during deposition at elevated temperature with surface stress-induced optical deflection and high-resolution spot profile analysis low-energy electron diffraction. Plastic relaxation: After a critical thickness the generation of dislocations is initiated. The rough phase acts as a nucleation center for dislocations. On Si(111) those misfit dislocations are arranged in a threefold quasi periodic array at the interface that accommodate exactly the different lattice constants of Ge and Si. Received: 1 April 1999 / Accepted: 17 August 1999 / Published online: 6 October 1999     

原位二次谐波研究Si(111)电极/电解液界面

本文利用电势依赖的原位二次谐波方法(SHG)研究Si(111)电极界面. 研究发现Si(111)电极在不同方位角下，其不同的偏振组合的SHG强度曲线随外加电势的变化呈现直线型或抛物线型两种不同的线型. 这种电势依赖的SHG响应曲线的差别可以用Si(111)电极的各向异性和各向同性对SHG信号的贡献来解释. Si(111)电极的各向异性和各向同性的贡献主要源于Si(111)电极掺杂浓度的增加.     

不同周期结构硅锗超晶格导热性能研究

构造了均匀、梯度、随机3种不同周期分布的硅/锗(Si/Ge)超晶格结构.采用非平衡分子动力学(NEMD)方法模拟了硅/锗超晶格在3种不同周期分布下的热导率,并研究了样本总长度和温度对热导率的影响.模拟结果表明:梯度和随机周期Si/Ge超晶格的热导率明显低于均匀周期结构超晶格;在不同的周期结构下,声子分别以波动和粒子性质输运为主;均匀周期超晶格热导率具有显著的尺寸效应和温度效应,而梯度、随机周期Si/Ge超晶格的热导率对样本总长度和温度的依赖性较小.     

不同应变对Ge的光学性质影响的第一性原理研究

研究了不同方向、不同强度的应变对Ge光学性质的影响。结果表明,Ge在单轴张应变和双轴张应变的调控下,均可由间接带隙转向直接带隙,其中,单轴应变有更低的转变点。Ge在常用波段处(0.4 eV)的介电函数实部和虚部在张应变作用下,均急速上升而后在一定应变范围内下降。对Ge进行[111]单轴应变调控能表现出更好的光学性能以及更便捷的器件设计(较低的应变量)。     

简并态锗在大注入下的自发辐射谱模拟

基于费米狄拉克模型模拟了应变、温度以及掺杂对简并态锗的直接带自发辐射谱的影响.随着温度升高,更多的电子被激发到导带中,使得锗自发辐射谱的峰值强度和积分强度随温度的升高而增大.对自发辐射谱峰值强度的m因子进行计算,结果表明张应变可以显著提高锗自发辐射的温度稳定性.在相同应变水平下,由Γ-hh跃迁引起的自发辐射谱峰值强度大于Γ-lh跃迁引起的自发辐射谱峰值强度,但二者的积分强度几乎相等.此外,计算结果还证明了n型掺杂能显著提高锗的自发辐射强度.以上结果对于研究简并态半导体的自发辐射性质有重要的参考意义.     

Oxidation kinetics of epitaxial Ge-covered Si(100) surfaces

We compared oxidation kinetics on Ge-covered Si(100) surfaces grown at 350 and 600°C for 0.9 and 2.0 ML Ge overlayer thicknesses. The O_KLL intensities showed clear oxidation enhancement on the surfaces grown at 600°C. The oxygen interaction for the surface covered with 2 ML Ge formed at 350°C was weaker than for the Ge(100) surface, indicating that the compressive strain due to the lattice mismatch may suppress the oxygen interaction with surface Ge dimers.     

Thermoelectric energy conversion in layered structures with strained Ge quantum dots grown on Si surfaces

The efficiency of the energy conversion devices depends in many ways on the materials used and various emerging cost-effective nanomaterials have promised huge potentials in highly efficient energy conversion. Here we show that thermoelectric voltage can be enhanced by a factor of 3 using layer-cake growth of Ge quantum dots through thermal oxidation of SiGe layers stacked in SiO₂/Si₃N₄ multilayer structure. The key to achieving this behavior has been to strain the Ge/Si interface by Ge dots migrating to Si substrate. Calculations taking into account the carrier trapping in the dot with a quantum transmission into the neighboring dot show satisfactory agreement with experiments above ≈200 K. The results may be of interest for improving the functionality of thermoelectric devices based on Ge/Si.     

第一性原理研究[112]硅锗异质结纳米线的电子结构与光学性质

基于密度泛函理论体系下的广义梯度近似,本文利用第一性原理方法着重研究了[112]晶向硅锗异质结纳米线的电子结构与光学性质.能带结构计算表明:随着锗原子数的增加,[112]晶向硅锗纳米线的带隙逐渐减小;对Si_(36)Ge_(24)H_(32)纳米线施加单轴应变,其能量带隙随拉应变的增加而单调减小.光学性质计算则表明:随着锗原子数的增加,[112]硅锗纳米线介电函数的峰位和吸收谱的吸收边均向低能量区移动;而随着拉应变的增大,吸收系数峰值呈现出逐渐减小的趋势,且峰位不断向低能量区移动,上述结果说明锗原子数的增加与施加拉应变均导致[112]硅锗纳米线的吸收谱产生红移.本文的研究为硅锗异质结纳米线光电器件研究与设计提供一定的理论参考.     

Cluster model approach for electronic structure of Si and Ge(111) and GaAs(110) surfaces

For the purpose of exploring how realistic a cluster model can be for semiconductor surfaces, extended Huckel theory calculations are performed on clusters modeling Si and Ge(111) and GaAs(110) surfaces as prototypes. Boundary conditions of the clusters are devised to be reduced. The ideal, relaxed, and reconstructed Si and Ge(111) surfaces are dealt with. Hydrogen chemisorbed (111) clusters of Si and Ge are also investigated as prototypes of chemisorption systems. Some comparison of the results with finite slab calculations and experiments is presented. The cluster-size dependence of the calculated energy levels, local densities of states, and charge distributions is examined for Si and Ge(111) clusters. It is found that a 45-atom cluster which has seven layers along the [111] direction is large enough to identify basic surface states and study the hydrogen chemisorption on Si and Ge(111) surfaces. Also, it is presented that surface states on the clean Si and Ge(111) clusters exist independent of relaxation. Further, the calculation for the relaxed GaAs(110) cluster gives the empty and filled dangling-orbital surface states comparable to experimental data and results of finite slab calculations. The cluster approach is concluded to be a highly useful and economical one for semiconductor surface problems.     

应变Si电子电导有效质量模型

采用K·P微扰法建立了应变Si导带能谷由纵、横向有效质量表征的E-k关系,并在此基础上,研究分析了(001),(101),(111)晶面应变Si电子的电导有效质量与应力、能谷分裂能及晶向的关系.结果表明,弛豫Si_1-xGe_x材料(001)面生长的应变Si沿[100],[010]晶向的电子电导有效质量和弛豫Si_1-xGe_x材料(101)面生长的应变Si 关键词： 应变Si K·P法 电导有效质量     

Anisotropic thermoelectric transport properties in polycrystalline SnSe_2

It is reported that SnSe_2 consisting of the same elements as SnSe, is a new promising thermoelectric material with advantageous layered structure. In this work, the thermoelectric performance of polycrystalline SnSe_2 is improved through introducing SnSe phase and electron doping(Cl doped in Se sites). The anisotropic transport properties of SnSe_2 are investigated. A great reduction of the thermal conductivity is achieved in SnSe_2 through introducing SnSe phase, which mainly results from the strong SnSe_2–SnSe inter-phase scattering. Then the carrier concentration is optimized via Cl doping, leading to a great enhancement of the electrical transport properties, thus an extraordinary power factor of ～5.12 μW·cm~(-1)·K~(-2) is achieved along the direction parallel to the spark plasma sintering(SPS) pressure direction( P). Through the comprehensive consideration on the anisotropic thermoelectric transport properties, an enhanced figure of merit ZT is attained and reaches to ～ 0.6 at 773 K in SnSe_2-2% SnSe after 5% Cl doping along the P direction, which is much higher than ～ 0.13 and ～ 0.09 obtained in SnSe_2-2% SnSe and pristine SnSe_2 samples, respectively.