The effects of strain and surface roughness scattering on the quasi-ballistic characteristics of a Ge nanowire p-channel field-effect transistor

The effects of strain and surface roughness scattering on the quasi-ballistic hole transport in a strained gate-all-around germanium nanowire p-channel field-effect transistor （pFET） are investigated in this work. The valence subbands are shifted up and warped more parabolically by the influence of HfO2 due to the lattice mismatch. However, the boundary force only shifts the subbands downwards and has little effect on the reshaping of bands. Strain induced by HfO2 increases both the hole mobility and ON-current （/ON）, but has little effect on the hole mobility. The/ON is degraded by the surface roughness scattering in both strained and unstrained devices.     

Mobility enhancement of strained GaSb p-channel metal oxide semiconductor field-effect transistors with biaxial compressive strain

Various biaxial compressive strained GaSb p-channel metal–oxide–semiconductor field-effect transistors(MOSFETs)are experimentally and theoretically investigated. The biaxial compressive strained GaSb MOSFETs show a high peak mobility of 638 cm~2/V·s, which is 3.86 times of the extracted mobility of the fabricated GaSb MOSFETs without strain.Meanwhile, first principles calculations show that the hole effective mass of Ga Sb depends on the biaxial compressive strain.The biaxial compressive strain brings a remarkable enhancement of the hole mobility caused by a significant reduction in the hole effective mass due to the modulation of the valence bands.     

二维6H-SiC光学特性的应变调控

为了减小6H-SiC的带隙、提高对可见光的吸收效率和载流子迁移速率,采用第一性原理研究了应变对6H-SiC的能带结构、光学吸收系数、载流子迁移率以及光催化特性的影响。结果表明：应变能够降低6H-SiC的导带底,但对价带顶没有影响,导致带隙减小。随着应变的增加,吸收曲线向低能级方向移动,即发生红移,有利于可见光的吸收。施加应变后空穴的载流子迁移率提高,有利于载流子移动,且空穴的载流子迁移率是电子的2.5倍,有利于空穴和电子的分离。综合应变对带隙大小、带边位置的影响可知,应变在±2%、±4%时对可见光的吸收以及光催化制氢最有效。综上所述,应变能够对6H-SiC的光学吸收和光催化特性有很好的调控作用。     

Strain Effect on the Absorption Threshold Energy of Silicon Circular Nanowires

In this work,the influence of strain on threshold energy of absorption in Silicon circular nanowires is investigated.For this purpose,we first have used the density functional theory(DFT) to calculate the electron and hole effective masses.Then,we have obtained absorption threshold energy with two different procedures,DFT and effective mass approximation(EMA).We have also obtained the band structures of Si nanowires both DFT and EMA.The results show that:i) the expansive strain increases the hole effective mass while compressive strain increases the electron effective mass,ii) the electron and hole effective masses reduce with decreasing the wire size,iii) the absorption threshold energy decreases by increasing strain for compressive and tensile strain and its behavior as a function of strain is approximately parabolic,iv) the absorption threshold energy(for all sizes) obtained using EMA is greater than the DFT results.     

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.     

Interface modulated electron mobility enhancement in core-shell nanowires

The transport properties of core-shell nanowires (CSNWs) under interface modulation and confinement are investigated based on the atomic-bond-relaxation (ABR) correlation mechanism and Fermi's golden rule. An analytical expression for the relationship between carrier mobility and interface mismatch strain is derived and the influence of size, shell thickness and alloyed layer on effective mass, band structures, and deformation potential constant are studied. It is found that interface modulation can not only reduce the lattice mismatch to optimize the band alignment, but also participate in the carrier transport for enhancing mobility. Moreover, the underlying mechanism regarding the interface shape dependence of transport properties in CSNWs is clarified. The great enhancement of electron mobility suggests that the interface modulation may become a potential pathway to improving the performance of nanoelectronic devices.     

(100)Si基应变p型金属氧化物半导体[110]晶向电导率有效质量双椭球模型

利用应变技术和沟道晶向工程技术,均可有效增强Si基金属氧化物半导体器件的性能.本文提出了(100)Si p型金属氧化物半导体(PMOS)[110]晶向电导率有效质量双椭球模型,从理论上解释了Si PMOS[100]晶向沟道空穴迁移率为[110]晶向沟道空穴迁移率1.15倍的原因.基于(100)Si基应变PMOS反型层E-k关系,拓展应用该模型,首先获得了(100)Si基应变PMOS反型层价带第一子带等能图,然后给出了(100)Si基应变PMOS器件反型层[110]晶向空穴电导率有效质量模型.本文的模型方案合理可行,可为Si基应变PMOS器件的研究与设计提供有价值的参考.     

Effect of strain on hole tunneling dynamics in double barrier heterostructures

A study of the effects of strain due to external stress and lattice mismatch on hole tunneling times in double barrier heterostructures is presented. The band structure of holes is calculated based on a k·p method within the envelope function approximation, including band mixing effects. The phase delay time is obtained from the energy derivative of the total phase shift of the wave function upon tunneling and is used to estimate the hole tunneling time. The results demonstrate that strain can be utilized to tailor hole tunneling times by changing the energy separation and, consequently, the mixing between heavy hole and light hole states in the quantum well.     

The effect of additional Si and SiGe layers on the confinement potential of GeMn diluted ferromagnetic semiconductor

In this work we analyze the spin-polarized charge density distribution in the GeMn diluted ferromagnetic semiconductors (DFS). The calculations are performed within a self-consistent k·p method, in which the exchange correlation effects in the local density approximation, as well as the strain effects due to the lattice mismatch, are taken into account. Our findings show that the extra confinement potential provided by the barriers and the variation of the Mn content in the DFS are responsible for a separation between the different spin charge densities, giving rise to higher mobility spin-polarized currents or high ferromagnetism transition temperatures systems.     

Uniaxial strain-modulated electronic structures of CdX (X = S,Se, Te) from first-principles calculations:A comparison between bulk and nanowires

Using first-principles calculations based on density functional theory, we systematically study the structural deformation and electronic properties of wurtzite CdX(X = S, Se, Te) bulk and nanowires(NWs) under uniaxial [0001] strain. Due to the intrinsic shrinking strain induced by surface contraction, large NWs with {10ˉ10} facets have heavy hole(HH)-like valence band maximum(VBM) states, while NWs with {11ˉ20} facets have crystal hole(CH)-like VBM states. The external uniaxial strain induces an HH–CH band crossing at a critical strain for both bulk and NWs, resulting in nonlinear variations in band gap and hole effective mass at VBM. Unlike the bulk phase, the critical strain of NWs highly depends on the character of the VBM state in the unstrained case, which is closely related to the size and facet of NWs. The critical strain of bulk is at compressive range, while the critical strain of NWs with HH-like and CH-like VBM appears at compressive and tensile strain, respectively. Due to the HH–CH band crossing, the charge distribution of the VBM state in NWs can also be tuned by the external uniaxial strain. Despite the complication of the VBM state, the electron effective mass at conduction band minimum(CBM) of NWs shows a linear relation with the CBM–HH energy difference, the same as the bulk material.     

First principle study on interfacial interaction of black phosphorus and CsBr vdW heterostructure

Two dimensional crystalline materials have attracted much attentions due to the establishment of heterostructure that can adjust their electrical and optical properties, and have potential applications in lasers, light-emitting diodes, solar cells and high mobility transistors. And the interface engineering is an effective route to tune structural and electrical properties in semiconductor heterostructures. In this study, the electronic structure, charge transport and optical properties of monolayer caesium bromide and black phosphorus (CsBr/BP) heterostructure are calculated by the first principle based on density functional theory (DFT). It was found that the characteristics of electronic band structures of the monolayer CsBr and BP remain in the heterostructure, and the effective mass and carrier mobility are highly anisotropic. When the heterostructure is uniaxially stretched, the mobility of electron is greater than that of the hole, while the biaxial stretching is just the opposite, the mobility of hole is greater than that of the electron. In addition, compared with the CsBr monolayer, the light absorption of the heterostructure is significantly enhanced, especially in the infrared, indicating that the CsBr/BP heterostructure can be well applied to photovoltaic devices in the future.     

量子局域效应和应力对GaSb纳米线电子结构影响的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法, 研究了不同晶体结构和尺寸的GaSb纳米线能带结构特性和载流子的有效质量, 以及单轴应力对GaSb纳米线能带结构的调控. 研究结果表明: 闪锌矿结构[111]方向和纤锌矿结构[0001]方向的小尺寸GaSb纳米线均出现间接带隙的能带结构, 并可通过单轴应力来实现纳米线能带结构由间接带隙到直接带隙的转变, 其中, 闪锌矿结构[111]方向GaSb纳米线仅在受到单轴拉伸应力时才发生能带由间接带隙到直接带隙的转变, 而纤锌矿结构[0001]方向GaSb纳米线无论受单轴拉伸还是压缩应力的作用均可实现能带由间接带隙到直接带隙的转变; [111]和[0001]方向GaSb纳米线的带隙和载流子有效质量与纳米线直径呈非线性关系, 并随纳米线直径的减小而增大; 同一方向和尺寸的GaSb纳米线, 其空穴有效质量要小于电子有效质量, 这表明小尺寸GaSb纳米线有利于空穴载流子输运.     

Helium in one-dimensional nanopores: free dispersion, localization, and commensurate/incommensurate transitions with nonrigid orbitals

The single-particle states of helium within a bundle of carbon nanotubes can range from nearly free-particle dispersion to localization, even within a single bundle. At intermediate effective masses, the corrugation in the external potential can be comparable to the intrasite He-He hard-core interaction. This results in a commensurate/incommensurate transition, where the mobility of the doubly occupied domain-wall solitons at high density greatly exceeds the corresponding hole mobility below the transition.     

Unification of the hole transport in polymeric field-effect transistors and light-emitting diodes

A systematic study of the hole mobility in hole-only diodes and field-effect transistors based on poly(2-methoxy-5-(3('),7(')-dimethyloctyloxy)-p-phenylene vinylene) and on amorphous poly(3-hexyl thiophene) has been performed as a function of temperature and applied bias. The experimental hole mobilities extracted from both types of devices, although based on a single polymeric semiconductor, can differ by 3 orders of magnitude. We demonstrate that this apparent discrepancy originates from the strong dependence of the hole mobility on the charge carrier density in disordered semiconducting polymers.     

First-principles Band Structures Calculation of Tin-phthalocyanine

SnPc(Tin-phthalocyanine)因在无机/有机二极管等光电结构器件中表现出了很多有趣的特性而备受关注.为了更深地理解载流子的传输特性,利用密度泛函理论,采用广义梯度近似(DFT-GGA),关联函数选择BLYP计算了SnPc的能带结构.从点波函数、能带带宽以及带隙分析了载流子的传输行为. 从前线轨道的带宽以及电子和空穴的有效质量,可以看到电子的传输要比空穴的传输容易两倍左右.而且,当研究费米能级附近的能带时,发现未占有带的带隙总体上要小于占有带的带隙,这表明在考虑声子参与的情况下,电子在带间的跳跃要比空穴容易得多.以上的事实说明SnPc是一种电子传输占主导的材料.     

Effect of strain on the carrier mobility in heavily doped p-type Si

We present an experiment that gives insight into the origin of the dependence of the hole mobility (mu) on the dopant species in heavily doped p-type Si under low electrical field. The Hall carrier concentration and mobility were measured in Si coimplanted with B and Ga in the 0.1-2 x 10{20} cm{-3} concentration range. The strain induced by substitutional dopants, detected by high resolution x-ray diffraction, was varied by changing the relative B and Ga concentration. The effect of strain on mobility was disentangled and a linear relationship between 1/mu and the perpendicular strain was found.     

应力和掺杂对Mg:GaN薄膜光致发光光谱影响的研究

对化学气相沉积(MOCVD)法在宝石衬底上生长的Mg掺杂GaN薄膜的表面及其GaN缓冲层的光致发光(PL)光谱进行了测量，用Raman光谱和x射线衍射(XRD)对GaN薄膜中的应力进行确定，通过PL光谱中的中性束缚激子跃迁能量的变化确定薄膜中应力的影响，从而研究Mg掺杂对p型GaN的DAP跃迁影响规律. 关键词： 光致发光 应力 Raman光谱     

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.     

高温AlN插入层对AlGaN/GaN异质结材料和HEMTs器件电学特性的影响

研究了在GaN缓冲层中插入40 nm厚高温AlN层的GaN外延层和AlGaN/GaN异质结材料, AlN插入层可以增加GaN层的面内压应力并提高AlGaN/GaN高电子迁移率晶体管（HEMTs）的电学特性. 在精确测量布拉格衍射角的基础上定量计算了压应力的大小. 增加的压应力一方面通过增强GaN层的压电极化电场, 提高了AlGaN/GaN异质结二维电子气（2DEG）面密度, 另一方面使AlGaN势垒层对2DEG面密度产生的两方面影响相互抵消. 同时, 这种AlN插入层的采用降低了GaN与AlGaN层之间的 关键词： 高温AlN插入层 AlGaN/GaN异质结 二维电子气 应力     

Hole states in artificial molecules formed by vertically coupled Ge/Si quantum dots

In the tight binding approximation, the spatial configuration of the ground state and the binding energy of a hole in a “diatomic” artificial molecule formed by vertically coupled Ge/Si(001) quantum dots are studied. The inhomogeneous spatial distribution of elastic strain arising in the medium due to the lattice mismatch between Ge and Si is taken into account. The strain is calculated using the valence-force-field model with a Keating interatomic potential. The formation of the hole states is shown to be determined by the competition of two processes: the appearance of a common hole due to the overlapping of “atomic” wavefunctions and the appearance of asymmetry in the potential energy of a hole in the two quantum dots because of the superposition of the elastic strain fields from the vertically aligned Ge nanoclusters. When the thickness of the Si layer separating the Ge dots (t _Si) is greater than 2.3 nm, the binding energy of a hole in the ground state of the two-dot system proves to be lower than the ionization energy of a single quantum dot because of the partial elastic stress relaxation due to the coupling of the quantum dots and due to the decrease in the depth of the potential well for holes. For the values of the parameter t _Si, an intermediate region is revealed, where the covalent molecular bond fails and the hole is localized in one of the two quantum dots, namely, in the dot characterized by the highest strain values.