(001)面任意方向单轴应变硅材料能带结构

首先计算了(001)晶面单轴应变张量,在此基础上采用结合形变势理论的K ·P微扰法建立了在(001)晶面内受任意方向的单轴压/张应力作用时,应变硅材料的能带结构与应力(类型、大小)及晶向的关系模型,进而分析了不同单轴应力(类型、大小)及晶向对应变硅材料导带带边、价带带边、导带分裂能、价带分裂能、禁带宽度的影响.研究结果可为单轴应变硅器件应力及晶向的选择设计提供理论依据. 关键词： 单轴应变硅 K ·P法 能带结构     

金属纳米线弹性性能的尺寸效应及其内在机理的模拟研究

本文应用分子动力学(MD)方法和改进分析型嵌入原子模型(MAEAM)研究了Ni, Al和V纳米线的弹性性能尺寸效应及表面对其影响, 并计算了相应完整晶格材料的弹性性能. 结果表明本文计算完整晶格材料的弹性性能与已有实验和理论的结果相符合. 而计算所得各金属纳米线的体模量明显低于相应块体材料的结果, 且随纳米线的尺寸增加而呈指数增加, 并接近于常数. 在此基础上, 通过研究Ni, Al和V纳米线表面能的尺寸效应及其分布特征进一步探讨了自由表面在尺寸影响纳米线弹性性能过程中的作用及其内在机理.     

分子动力学研究表面缺陷对硅纳米线杨氏模量的影响

硅纳米线因受量子尺寸效应与表面效应的影响而具有奇特的力、电及其耦合特性,成为了纳米电子器件的核心构件.然而在硅纳米线的制备过程中,表面产生缺陷不可避免.因此本文采用分子动力学方法着重研究了表面缺陷浓度对不同横截面形状(正方形、六角形和三角形)的[110]晶向和[111]晶向硅纳米线杨氏模量的影响.研究结果表明,当硅纳米线仅有单一表面缺陷时,不同晶向硅纳米线的杨氏模量均随表面缺陷浓度增加而迅速单调减小.当表面缺陷浓度为10%时,杨氏模量的减小幅度在10%-20%之间,减小幅度的差异与硅纳米线的晶向以及横截面形状密切相关.当存在多个表面缺陷时,杨氏模量随着缺陷浓度的增加表现出了不同程度的波动趋势.三角形截面硅纳米线的杨氏模量波动幅度最大,正方形截面的波动较小,即表面缺陷分布的不同对正方形截面硅纳米线的杨氏模量影响较小,这表明表面缺陷的影响与其分布及硅纳米线的横截面形状密切相关.通过与实验结果对比,本文的研究结果揭示了表面缺陷是导致硅纳米线杨氏模量实验值变小的重要因素,因此在表征硅纳米线的力学性能时,需要考虑表面缺陷的影响.     

第一性原理研究[111]晶向硅纳米线电子结构,光学性质与压阻特性的应变效应

基于密度泛函理论体系下的广义梯度近似(GGA),利用第一性原理方法计算研究了单轴应变对[111]晶向硅纳米线的电子结构、光学性质以及压阻性质的影响.能带结构和光学性质的结果表明:压应变导致硅纳米线的带隙明显线性减小,且使其由直隙半导体转变为间隙半导体,而施加拉应变后硅纳米线仍为直隙半导体材料,但是带隙略有减小,且价带顶附近的能带线产生了较为复杂的变化.由于能带的应变效应导致其光学性质也相应发生了较大改变:拉应变使硅纳米线的介电峰出现宽化现象,低能区内的光吸收增强,静态折射率和反射率峰值增大,而压应变的效果则相反.结合能带结构与压阻系数计算模型得到的压阻特性结果表明:随着压应变的增加压阻系数单调减小,这主要归因于空穴浓度随压应变显著变化引起的;而拉应变作用时,压阻系数呈现波动趋势,这主要是由于空穴有效传输质量的增加程度和载流子浓度的增加程度不同而相互竞争导致的.上述计算结果表明,设计基于硅纳米线的光电和力电器件时,需考虑其应变效应.     

硅酸镁钙钛矿弹性及热力学特性的第一性原理计算

基于密度泛函理论的第一性原理计算,结合准谐德拜模型研究了高压下硅酸镁钙钛矿的弹性及热力学特性. 计算得到的物态方程数据、热容、热膨胀系数等在宽广的温度和压力范围与实验结果及其他理论计算结果吻合. 根据有限应变理论计算了硅酸镁钙钛矿的弹性常数,并讨论了杨氏模量、泊松比、德拜温度、晶体各向异性随压力的变化.     

异质栅全耗尽应变硅金属氧化物半导体模型化研究

为了进一步提高小尺寸金属氧化物半导体(MOSFET)的性能,在应变硅器件的基础上, 提出了一种新型的异质栅MOSFET器件结构.通过求解二维Poisson方程,结合应变硅技术的物理原理,建立了表面势、表面电场以及阈值电压的物理模型,研究了栅金属长度、功函数以及双轴应变对其的影响. 通过仿真软件ISE TCAD进行模拟仿真,模型计算与数值模拟的结果基本符合. 研究表明：与传统器件相比,本文提出的异质栅应变硅新器件结构的载流子输运效率进一步提高, 可以很好地抑制小尺寸器件的短沟道效应、漏极感应势垒降低效应和热载流子效应, 使器件性能得到了很大的提升. 关键词： 应变硅 异质栅 阈值电压 解析模型     

γ射线总剂量辐照对单轴应变Si纳米n型金属氧化物半导体场效应晶体管栅隧穿电流的影响

基于γ射线辐照条件下单轴应变Si纳米n型金属氧化物半导体场效应晶体管(NMOSFET)载流子的微观输运机制,揭示了单轴应变Si纳米NMOSFET器件电学特性随总剂量辐照的变化规律,同时基于量子机制建立了小尺寸单轴应变Si NMOSFET在γ射线辐照条件下的栅隧穿电流模型,应用Matlab对该模型进行了数值模拟仿真,探究了总剂量、器件几何结构参数、材料物理参数等对栅隧穿电流的影响.此外,通过实验进行对比,该模型仿真结果和总剂量辐照实验测试结果基本符合,从而验证了模型的可行性.本文所建模型为研究纳米级单轴应变Si NMOSFET应变集成器件可靠性及电路的应用提供了有价值的理论指导与实践基础.     

单轴应变硅nMOSFET栅隧穿电流模型

本文基于量子机制建立了单轴应变硅nMOSFET栅隧穿电流模型,分析了隧穿电流与器件结构参数、偏置电压及应力的关系.仿真分析结果与单轴应变硅nMOSFET的实验结果符合较好,表明该模型可行.同时与具有相同条件的双轴应变硅nMOSFET的实验结果相比,隧穿电流更小,从而表明单轴应变硅器件更具有优势.该模型物理机理明确,不仅适用于单轴应变硅nMOSFET,只要将相关的参数置换,该模型也同样适用于单轴应变硅pMOSFETs. 关键词： 单轴应变 nMOSFET 栅隧穿电流 模型     

第一性原理研究[111]晶向硅纳米线电子结构，光学性质与压阻特性的应变效应

基于密度泛函理论体系下的广义梯度近似（GGA），利用第一性原理方法计算研究了单轴应变对[111]晶向硅纳米线的电子结构、光学性质以及压阻性质的影响．能带结构和光学性质的结果表明：压应变导致硅纳米线的带隙明显线性减小，且使其由直隙半导体转变为间隙半导体，而施加拉应变后硅纳米线仍为直隙半导体材料，但是带隙略有减小，且价带顶附近的能带线产生了较为复杂的变化．由于能带的应变效应导致其光学性质也相应发生了较大改变：拉应变使硅纳米线的介电峰出现宽化现象，低能区内的光吸收增强，静态折射率和反射率峰值增大，而压应变的效果则相反．结合能带结构与压阻系数计算模型得到的压阻特性结果表明：随着压应变的增加压阻系数单调减小，这主要归因于空穴浓度随压应变显著变化引起的；而拉应变作用时，压阻系数呈现波动趋势，这主要是由于空穴有效传输质量的增加程度和载流子浓度的增加程度不同而相互竞争导致的．上述计算结果表明，设计基于硅纳米线的光电和力电器件时，需考虑其应变效应．     

单轴〈111〉应力硅价带结构计算

基于k·p微扰法计算了单轴〈111〉应力作用下硅的价带结构, 并与未受应力时体硅的价带结构进行了比较. 给出了单轴〈111〉应力作用下硅价带顶处能级的移动、分裂以及空穴有效质量的变化情况. 计算所得未受应力作用时硅价带顶处重空穴带、轻空穴带有效质量与相关文献报道体硅有效质量结果一致. 拓展了单轴应力硅器件导电沟道应力与晶向的选择范围,给出的硅价带顶处重空穴带、轻空穴带能级间的分裂值和有效质量随应力的变化关系可为单轴〈111〉应力硅其他物理参数的计算提供参考. 关键词： 单轴应力硅 k·p法')" href="#">k·p法 价带结构     

FP-LMTO calculations of the structural,elastic, thermodynamic,and electronic properties of the ideal-cubic perovskite BiGaO3

Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO₃. It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ-point, whereas the conduction band minimum (CBM) is located at X-point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained.     

Electronic,elastic and dynamical properties of MgSe under pressure: rocksalt and iron silicide phase

The electronic, elastic and dynamical properties of MgSe in the rocksalt (B1) and iron silicide (B28) phase and the effects of pressure on these properties are investigated using first-principles method. The calculated electronic band structure indicates that the B1 phase of MgSe presents an indirect band-gap feature and the band gaps initially increase with pressure and subsequently decrease upon compression. Remarkably, an indirect-to-direct band-gap transition has been observed at the phase transition pressure. The elastic constants, bulk modulus, shear modulus, Young’s modulus, elastic anisotropy and B/G ratio of MgSe in the B1 and B28 phase at high pressure have also been investigated. The bulk modulus, shear modulus and Young’s modulus all increase monotonously with the increasing of pressure for the B1 and B28 phase of MgSe. The calculated phonon frequencies of the B1 phase at zero pressure agree well with available theoretical results. And the transverse acoustic phonon TA(X) mode of this phase completely softening to zero at 82 GPa. The phonon curves of the B28 phase under pressure have also been successfully investigated.     

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.     

First-principles study of structural,elastic, electronic and thermodynamic properties of topological insulator Bi2Se3 under pressure

The structural, elastic, electronic and thermodynamic properties of the rhombohedral topological insulator Bi₂Se₃ are investigated by the generalized gradient approximation (GGA) with the Wu–Cohen (WC) exchange-correlation functional. The calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA calculations indicate that Bi₂Se₃ is a 3D topological insulator with a band gap of 0.287 eV, which are well consistent with the experimental value of 0.3 eV. The pressure dependence of the elastic constants C_ij, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio σ of Bi₂Se₃ are also obtained successfully. The bulk modulus obtained from elastic constants is 53.5 GPa, which agrees well with the experimental value of 53 GPa. We also investigate the shear sound velocity V_S, longitudinal sound velocity V_L, and Debye temperature Θ_E from our elastic constants, as well as the thermodynamic properties from quasi-harmonic Debye model. We obtain that the heat capacity C_v and the thermal expansion coefficient α at 0 GPa and 300 K are 120.78 J mol^?1 K^?1 and 4.70 × 10^?5 K^?1, respectively.     

Theoretical investigations of NiTiSn and CoVSn compounds

The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants C_ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lamé's coefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C_ij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Г point for NiTiSn and at the L point for CoVSn, resulting in indirect energy band gaps of 0.46 and 0.75 eV for NiTiSn and CoVSn, respectively. The pressure and volume dependences of the energy band gaps have been calculated.     

Elastic properties of Nb-based alloys by using the density functional theory

A first-principles density functional approach is used to study the electronic and the elastic properties of Nb₁₅X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c₁₁ and c₁₂, the shear modulus C', and the elastic modulus E_〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c₄₄ seems unclear. Both c₁₁ and c₁₂ of Nb₁₅X alloys increase monotonically with the increase of EPA. The C' and E_〈100〉 also show similar tendencies. The elastic constants (except c₄₄) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.     

Ab initio investigation of the structural,elastic and electronic properties of the anti-perovskite TlNCa3

We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa₃ using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange–correlation potential. The lattice constant, bulk modulus, elastic constants and their pressure dependence, energy band structures, density of states and charge density distribution are calculated and analyzed in comparison with the available experimental and theoretical data. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Lamé’s coefficients, average sound velocity and Debye temperature are numerically estimated for ideal polycrystalline TlNCa₃ aggregates in the framework of the Voigt–Reuss–Hill approximation. This is the first theoretical prediction of the elastic constants and their related properties for TlNCa₃ that requires experimental confirmation.     

Interface modification and trap-type transformation in Al-doped CdO/Si-nanowire arrays/p-type Si devices by nanowire surface passivation

The present work reports the fabrication and detailed electrical properties of Al-doped CdO/Si-nanowire (SiNW) arrays/p-type Si Schottky diodes with and without SiNW surface passivation. It is shown that the interfacial trap states influence the electronic conduction through the device. The experimental results demonstrate that the effects of the dangling bonds at the SiNW surface and Si vacancies at the SiO_x/SiNW interface which can be changed by the Si–O bonding on the energy barrier lowering and the charge transport property. The induced dominance transformation from electron traps to hole traps in the SiNWs by controlling the passivation treatment time is found in this study.     

Fabrication and field emission properties of multi-walled carbon nanotube/silicon nanowire array

Silicon nanowire (SiNW) arrays were fabricated on silicon wafers by the metal-assisted chemical etching method. Varied average diameters of SiNW arrays were realized through further treatment in a mixed agent of HF and HNO₃ of certain concentrations. After the treatment, there were more than 93% SiNWs with diameters smaller than 100 nm. The tip of each SiNW was subsequently wrapped with multi-walled carbon nanotubes (MWCNTs) with chemical vapor deposition method. The as-fabricated MWCNT/SiNW arrays were fabricated into electric field emitters, with turn-on field of 2.0 V/μm (current density: 10 μA/cm²), much lower than that of SiNW array (5.0 V/μm). The turn-on electric field of MWCNT/SiNW array decreased with the decreasing of the average diameter of SiNWs, indicating the performance of the field emission is relative to the morphology of SiNWs. As the SiNW array is uniform in height and easy to fabricate, the MWCNT/SiNW array shows potential applications in flat electric display.