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)。     

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...     

应变Si1-xGex能带结构研究

采用结合形变势理论的K.P微扰法建立了（001）,（101）和（111）面弛豫Si衬底上生长的应变Si_1-xGe_x（x≤0.5）的能带结构模型,获得了其导带带边能级、价带带边能级、导带劈裂能、价带劈裂能及禁带宽度随Ge组分（x）的函数变化关系,该量化数据对器件研究设计可提供有价值的参考． 关键词： 1-xGe_x')" href="#">应变Si_1-xGe_x K.P 法 能带结构     

A k·p analytical model for valence band of biaxial strained Ge on（001） Si_1-xGe_x

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/(001)Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/(001)Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package(CASTEP) approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

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     

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...     

A k·p analytical model for valence band of biaxial strained Ge on（001） Si1-xGex

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/（001）Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/（001）Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package（CASTEP） approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

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     

Indirect to direct gap transition in low-dimensional nanostructures of Silicon and Germanium

The electronic band structures of Si and Ge low-dimensional nanostructure such as nanofilms and nanowires have been calculated using first principles based on density functional theory (DFT) with the generalized gradient approximation (GGA). The calculation results show that a direct band gap can be obtained from Si orientation [100] or in Ge orientation [111] confined low dimensional nanostructure. However, an indirect band gap is still kept in the Si orientation [111] or in the Ge orientation [110] confined low dimensional nanostructure. The calculation results are interesting and the transition mechanism from indirect to direct band gap in low dimensional nanostructures is given in the physical structures model.     

单轴应变Si(001)任意晶向电子电导有效质量模型

单轴应变Si材料电子电导有效质量是理解其电子迁移率增强的关键因素之一, 对其深入研究具有重要的理论意义和实用价值. 本文从Schrödinger方程出发, 将应力场考虑进来, 建立了单轴应变Si材料导带E-k解析模型. 并在此基础上, 最终建立了单轴应变Si(001)任意晶向电子电导率有效质量与应力强度和应力类型的关系模型. 本文的研究结果表明: 1) 单轴应力致电子迁移率增强的应力类型应选择张应力. 2) 单轴张应力情况下, 仅从电子电导有效质量角度考虑, [110]/(001)晶向与[100]/(001)晶向均可. 但考虑到态密度有效质量的因素, 应选择[110]/(001)晶向. 3) 沿(001)晶面上[110]晶向施加单轴张应力时, 若想进一步提高电子迁移率, 应选取[100]晶向为器件沟道方向. 以上结论可为应变Si nMOS器件性能增强的研究及导电沟道的应力与晶向设计提供重要理论依据. 关键词： 单轴应变 E-k关系')" href="#">E-k关系 电导有效质量     

基于锡组分和双轴张应力调控的临界带隙应变Ge_(1-x)Sn_x能带特性与迁移率计算

能带工程通过改变材料的能带结构可以显著提升其电学和光学性质,已广泛应用于半导体材料的改性研究.双轴张应力和Sn组分共同作用下的Ge_(1-x)Sn_x合金,不仅可以解决直接带隙转变所需高Sn组分带来的工艺难题,而且载流子迁移率会显著提升,在单片光电集成领域有很好的应用前景.根据形变势理论,分析了(001)面双轴张应变Ge_(1-x)Sn_x的带隙转变条件,并给出了在带隙转变临界点Sn组分和双轴张应力的关系;采用8κ·p方法,得到了临界带隙双轴张应变Ge_(1-x)Sn_x在布里渊区中心点附近的能带结构,进而计算得到电子与空穴有效质量;基于载流子散射模型,计算了电子与空穴迁移率.计算结果表明:较低Sn组分和双轴张应力的组合即可得到直接带隙Ge_(1-x)Sn_x合金,且直接带隙宽度随着应力的增大而减小;临界带隙双轴张应变Ge_(1-x)Sn_x具有极高的电子迁移率,空穴迁移率在较小应力作用下即可显著提升.考虑工艺实现难度和材料性能两个方面,可以选择4%Sn组分与1.2 GPa双轴张应力或3%Sn组分与1.5 GPa双轴张应力的组合用于高速器件和光电器件的设计.     

Al表面的"类液"结构及其自扩散通道

应用分子动力学方法,采用嵌入势模型在熔点下和熔点上对Al(001),(110)和(111)表面的原子结构和自扩散现象进行研究.发现这些表面的第一层原子在低于熔点时,Al(110)面在700±10 K,Al(001)面在 860±10 K,Al(111)面在 930±10 K呈现明显自扩散且最终转变为"类液"结构,而其余各层仍保留有序状态.对这种"类液"结构进行均方位移、结构有序参数、径向分布函数和z向粒子密度分析,发现其结构和扩散行为与熔化的Al表面不同,并能在一定温度区间稳定存在.在"类液 关键词： 表面结构 分子动力学 自扩散     

[110]/(001)单轴应变Si本征载流子浓度模型

本文首先讨论了在沿[110]方向的单轴应力对体Si材料能带结构参数的影响,在此基础上计算出单轴应变Si中平衡载流子浓度,给出了物理意义明确的导带、价带有效态密度的表达式.最后,结合有效态密度和禁带宽度的表达式,建立了[110]/(001)单轴应变Si本征载流子浓度模型.本文的研究方法亦适用于建立(001)面任意应力方向上的应变Si本征载流子浓度模型,并为相关单轴应变Si器件的设计、建模以及仿真提供了一定的理论参考. 关键词： [110]/(001)单轴应变Si 有效态密度 本征载流子浓度     

First‐principle investigation of strain effects on the electronic properties of germanium nanowires

Using the GGA functional in density functional theory, the effects of axial strain on the band structure and effective mass of narrow [110] and [100] germanium nanowires are investigated. It is observed that both compressive and tensile strain cause indirect‐to‐direct bandgap transitions. One percent of tensile strain can cause a 40 meV change in the bandgap of [110] nanowires. Effective masses of electrons and holes are subject to a change of 3–4 times in the strain‐induced transition point. This change translates into a density of state modulation which opens new possibilities for the construction of Ge nanowire‐based sensors. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

强磁场下Er2Ga5O12的磁晶各向异性

用量子理论定量计算了Er3Ga5O12在强磁场作用下,温度为42K,外磁场沿着[001],[100],[110]和[111]四个方向的磁化强度.可以看出,磁化强度随着外磁场呈很强的各向异性,而在低温弱磁场下,磁化强度和外磁场呈线性关系 关键词： 磁晶各向异性 磁化强度     

钼单晶体的冷轧及再结晶织构

本文研究了(110)[001]和(111)[112]取向的钼单晶体,在经过70％、80％和85％冷轧后的加工織构,以及退火后的再结晶織构。分析了(111)[112]取向晶体在轧制变形时,由于各组滑移系间的交互作用而引起晶体取向的转动,从定向生核的观点,能够比较满意地解释这类取向的晶体随着压下量从70％增加到85％,再结晶織构从(221)[114]、(110)[001]向着(320)[001]和(210)[001]逐渐变化的现象。 关键词：     

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.     

Magnetic anisotropy of the antiferroquadrupole phase in Ce0.50La0.50B6

Magnetic phase diagrams for antiferroquadrupole (AFQ) phase II and antiferromagnetic (AFM) phase III in Ce0.50La0.50B6 with a Gamma(8) ground state have been investigated by ultrasonic measurements. The hybrid magnet (Gama) in the National Institute for Materials Science was employed for high-field measurements up to 30 T and a 3He-4He dilution refrigerator was used for low-temperature experiments down to 20 mK. The phase boundary from paramagnetic phase I to AFQ phase II under [001] magnetic fields closes at H(I-II) approximately 29 T, while the boundary is still open under fields along the [110] and [111] directions even up to 30 T. This anisotropic character of phase II in fields is consistent with the theoretical calculation based on the O(xy)-type AFQ ordering. We also found that AFM phase III reduces considerably in fields turning from the [001] to [110] and [111] directions.     

Phonon Limited Electron Mobility in Germanium FinFETs:Fin Direction Dependence

We investigate the phonon limited electron mobility in germanium(Ge) fin field-effect transistors(FinFETs)with fin rotating within(001),(110),and(111)-oriented wafers. The coupled Schrodinger-Poisson equations are solved self-consistently to calculate the electronic structures for the two-dimensional electron gas, and Fermi's golden rule is used to calculate the phonon scattering rate. It is concluded that the intra-valley acoustic phonon scattering is the dominant mechanism limiting the electron mobility in Ge FinFETs. The phonon limited electron motilities are influenced by wafer orientation, channel direction, in thickness Wfin, and inversion charge density Ninv. With the fixed Wfin, fin directions of(110),(112) and(110) within(001),(110), and(111)-oriented wafers provide the maximum values of electron mobility. The optimized for mobility is also dependent on wafer orientation and channel direction. As Ninv, increases, phonon limited mobility degrades, which is attributed to electron repopulation from a higher mobility valley to a lower mobility valley as Ninv increases.     

Polar- and azimuth-angle-dependent rotational and vibrational excitation of desorbing product CO2 in CO oxidation on palladium surfaces

Clear polar and azimuth angle dependencies were found in rotational and vibrational energies of product CO2 in CO oxidation on Pd surfaces. On Pd(110)-(1x1), with increases in polar angle, both energies decreased in the [001] direction but remained constant in [110]. On the Pd(110) with missing rows, both energies increased in [001] but decreased in [110], indicating that the transition state changes with the geometry of the substrate. On Pd(111), the rotational energy greatly increased, but the vibrational energy decreased. Such angular dependence of internal energy provides new dimensions in surface reaction dynamics.