第一性原理研究应变Si/(001)Si_(1-X)Ge_X能带结构

应变SiCMOS技术是当前研究发展的重点,其材料的能带结构是研究设计高速/高性能器件和电路的理论基础。基于密度泛函理论框架的第一性原理平面波赝势方法对双轴应变Si/(001)Si1-XGeX(X=0.1～0.4)的能带结构进行了研究,结果表明:应变消除了价带带边和导带带边的简并度;应变几乎没有改变电子有效质量,而沿[100]方向空穴有效质量随着Ge组份的增加而显著变小;导带劈裂能、价带劈裂能、禁带宽度与Ge组份X的拟合结果都是线性函数关系。以上结论为Si基应变MOS器件性能增强的研究及导电沟道的应力与晶向设计提供了重要理论依据。     

(111)应变对立方相Ca_2P_(0.25)Si_(0.75)能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(111)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对其能带结构、光学性质的影响。计算结果表明:在-8%~0%压应变范围内,随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙逐渐减小,但始终为直接带隙;在0%~2%张应变范围内,随着应变的增加,带隙逐渐增大,应变为2%时直接带隙达到最大Eg=0.60441 eV;当张应变为4%时,Ca2P0.25Si0.75变为间接带隙半导体。Ca2P0.25Si0.75的介电常数和折射率随着张应变的增加而增加;施加-2%~0%压应变时,介电常数和折射率逐渐减小,到达-2%时达到最小值,此后随着压应变的增加介电常数和折射率逐渐增大。施加压应变时吸收谱和反射谱随着应变的增大而减小,施加张应变时吸收谱和反射谱随着应变的增大而增大。应变可以改变立方相Ca2P0.25Si0.75的电子结构和光学常数,是调节其光电传输性能的有效手段。     

应变Si1-xGex (100)电子有效质量研究

基于结合形变势的KP理论框架,对应变Si1-xGex/(100)Si材料电子有效质量（包括导带能谷电子纵、横向有效质量,导带底电子态密度有效质量及电子电导有效质量）进行了系统的研究。结果表明：应变Si1-xGex/(100)Si材料导带能谷电子纵、横向有效质量在应力的作用下没有变化,其导带底电子态密度有效质量在Ge组份较小时随着x的增加而显著减小。此外,其沿[100]方向的电子电导有效质量随应力明显降低。以上结论可为应变Si1-xGex/(100)Si材料电学特性的研究提供重要理论依据。     

(GaN)n/(AlN)n应变层超晶格的电子结构

以Free-Standing条件生长的超晶格原胞为计算模型,运用LCAO-Recursion方法研究了(GaN)n/(AlN)n(001)应变层超晶格的电子结构.由计算结果分析了GaN/AlN应变层超晶格中Ga,Al和N之间的成键情况及其带隙Eg随超晶格层数n的变化趋势;当超晶格中存在空位时,带隙中将形成缺陷能级.最后分析了在超晶格中引入Mg掺杂后对超晶格电子结构的影响.     

Al_xGa_(1-x)N/GaN异质结构中二维电子气的自旋性质

Ⅲ族氮化物材料有很长的电子自旋弛豫时间以及很高的居里温度,成为近年来半导体自旋电子学研究的重要材料体系之一。介绍了目前两种最主要的研究AlxGa1-xN/GaN异质结构中二维电子气(2DEG)自旋性质的物理效应:磁电阻的舒伯尼科夫-德哈斯拍频振荡和弱反局域效应,回顾了AlxGa1-xN/GaN异质结构中2DEG自旋性质的研究进展。AlxGa1-xN/GaN异质结构材料中有很强的极化电场,诱导产生很高浓度的2DEG,能够产生相当大能量的自旋分裂,并且这种自旋分裂可以被栅压所调控,因此在自旋场效应晶体管方面有很好的应用前景。然而要实现GaN基自旋电子学器件的应用,GaN中自旋注入效率是目前所面临的问题。     

(100)应变对立方相Ca2P0.25Si0.75光电特性的影响

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法对(100)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行了模拟计算。计算结果表明:在90%~100%的压应变范围,立方相Ca2P0.25Si0.75的带隙随着压应变增加逐渐减小;在100%~102%张应变范围,带隙随着张应变增加逐渐增大,张应变为102%时,带隙达到最大,Eg=0.513 9 eV;当张应变大于102%,立方相Ca2P0.25Si0.75转化为间接带隙半导体。在102%~120%应变范围,带隙随着应变增大而减小。当施加应变后立方相Ca2P0.25Si0.75的光学性质发生显著变化:增加压应变,立方相Ca2P0.25Si0.75的介电常数、折射率及吸收系数逐渐增加;增加张应变,反射率增加。因此,采用(100)应变可调制立方相Ca2P0.25Si0.75的能带结构和光学常数,是一种有效调节其光电传输性能的手段。     

闪锌矿GaN(110)表面原子和电子结构的理论计算

在密度泛函理论的基础上,采用平面波赝势方法计算了立方GaN(110)表面的原子和电子结构。结构优化表明最表层原子都向体内弛豫,且金属Ga原子弛豫幅度比非金属N原子大,同时各层层间距呈交错分布。表面弛豫后,最表层原子发生键长收缩的弛豫特性,表面Ga原子趋于形成sp2杂化得到的平面型构形,而表面N原子趋于形成p3型锥形结构。另外,理想立方GaN(110)表面在带隙中有两个明显的表面态,经过弛豫后,分别向价带和导带方向移动,并解释了导带底附近的表面态移动的幅度比价带顶附近的表面态大的原因主要由于表面Ga、N原子弛豫幅度不同引起的。此外,弛豫后,表面电荷重新分布,Ga原子周围的部分电子转移到N原子上。     

(GaN)n/(AlN)n应变层超晶格的电子结构

以Free-Standing条件生长的超晶格原胞为计算模型，运用LCAO-Recursion方法研究了(GaN)n/(AlN)n (001)应变层超晶格的电子结构. 由计算结果分析了GaN/AlN应变层超晶格中Ga, Al和N之间的成键情况及其带隙Eg随超晶格层数n的变化趋势；当超晶格中存在空位时，带隙中将形成缺陷能级. 最后分析了在超晶格中引入Mg掺杂后对超晶格电子结构的影响.     

应变Si_(1-x)Ge_x(001)空穴有效质量各向异性

利用应变Si1-xGex技术提高空穴迁移率是当前国内外关注的研究领域和研究发展重点。基于KP理论框架,研究获得了应变Si1-xGex/(001)Si材料沿不同晶向及各向同性空穴有效质量。结果表明,应变Si1-xGex/(001)Si带边[1-11]、[001]、[1-10]、[-110]和[100]晶向空穴有效质量在压应力的作用下变化明显,其各向异性更加显著。此外,当Ge组份较大时,带边和亚带边空穴各向同性有效质量接近,传统的"重空穴"和"轻空穴"概念失去意义。价带空穴有效质量与迁移率密切相关,该研究成果为Si基应变pMOS器件性能增强的研究及导电沟道的应力与晶向设计提供了重要理论依据。     

压力下光学声子对应变纤锌矿AlN/GaN异质结中电子迁移率的影响

A variational method combined with solving the force balance equation is adopted to investigate the influence of strain and hydrostatic pressure on electronic mobility in a strained wurtzite AlN/GaN heterojunction by considering the scattering of optical-phonons in a temperature ranges from 250 to 600 K. The effects of conduction band bending and an interface barrier are also considered in our calculation. The results show that electronic mobility decreases with increasing hydrostatic pressure when the electronic density varies from 1.0 × 1012 to 6.5 × 1012 cm-2. The strain at the heterojunction interface also reduces the electronic mobility, whereas the pressure influence becomes weaker when strain is taken into account. The effect of strain and pressure becomes more obvious as temperature increases. The mobility first increases and then decreases significantly, whereas the strain and hydrostatic pressure reduce this trend as the electronic density increases at a given temperature （300 K）. The results also indicate that scattering from half space phonon modes in the channel side plays a dominant role in mobility.     

Investigations on the nanostructures of GaN,InN and InxGa1−xN

A controllable approach to the formation of III- nitride nanocrystalline structures using hydrothermal assisted method is presented. The structural and morphological properties of the prepared nanostructures are analyzed using X-ray diffraction, Fast Fourier Transformation and transmission electron microscope techniques. The temperature dependent structural formation of nitride nanostructures have been systematically investigated using X-ray diffraction. Raman spectra of the samples grown at optimized condition exhibited different phonon modes of the respective nitrides (GaN, InN and In_xGa_1−xN). Nanoparticles and nanorods formation of the indium nitride and indium gallium nitride are observed in the TEM micrographs. FFT analysis revealed that the synthesized III-nitride nanostructures are of good crystalline quality. Nanorods of these nitrides showed better crystalline quality than the nanoparticles in the FFT reflections.     

Atomic Structure and Electron Magnetic Circular Dichroism of Individual Rock Salt Structure Antiphase Boundaries in Spinel Ferrites

Spinel ferrites are an important class of materials, whose magnetic properties are of interest for industrial applications. The antiphase boundaries (APBs) that are commonly observed in spinel ferrite films can hinder their applications in spintronic devices and sensors, as a result of their influence on magnetic degradation and magnetoresistance of the materials. However, it is challenging to correlate magnetic properties with atomic structure in individual APBs due to the limited spatial resolution of most magnetic imaging techniques. Here, aberration-corrected scanning transmission electron microscopy and electron energy-loss magnetic chiral dichroism are used to measure the atomic structure and electron magnetic circular dichroism (EMCD) of a single APB in NiFe₂O₄ that takes the form of a rock salt structure interlayer and is associated with a crystal translation of (1/4)a[011]. First principles density functional theory calculations are used to confirm that this specific APB introduces antiferromagnetic coupling and a significant decrease in the magnitude of the magnetic moments, which is consistent with an observed decrease in EMCD signal at the APB. The results provide new insight into the physical origins of magnetic coupling at an individual defect on the atomic scale.     

Comparative Study on MOCVD Growth of a-Plane GaN Films on r-Plane Sapphire Substrates Using GaN, AlGaN, and AlN Buffer Layers

In this work, we have comparatively investigated the effects of the GaN, AlGaN, and AlN low-temperature buffer layers (BL) on the crystal quality of a-plane GaN thin films grown on r-plane sapphire substrates. Scanning electron microscopy images of the a-plane GaN epilayers show that using an AlGaN BL can significantly reduce the density of surface pits. The full-width at half-maximum values of the x-ray rocking curve (XRC) are 0.19°, 0.36°, and 0.48° for the films grown using Al_0.15Ga_0.85N, GaN, and AlN BLs, respectively, indicating that an AlGaN BL can effectively reduce the mosaicity of the films. Room-temperature photoluminescence shows that the AlGaN BL results in lower impurity incorporation in the subsequent a-plane GaN films, as compared with the case of GaN and AlN BLs. The higher crystal quality of a-plane GaN films produced by the Al_0.15Ga_0.85N BL could be due to improvement of BL quality by reducing the lattice mismatch between the BL and r-sapphire substrates, while still keeping the lattice mismatch between the BL and epitaxial a-plane GaN films relatively small.     

自旋对晶体内强耦合磁极化子基态能量和有效质量的影响

本文采用线性组合算符法研究极性晶体内强耦合磁极化子的特性,讨论了电子自旋对极性晶体内强耦合极化子基态能量和有效质量的影响。对ＣｓＩ晶体所作的数值计算结果表明,电子自旋取不同方向时,强耦有化子的基态能量随磁场的增加而增加或减少,电子自旋对强耦合磁极化子基态能量的影响随磁场的增加而增大。     

(111)应变对立方相Ca2P0.25Si0.750.75能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(111)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对其能带结构、光学性质的影响。计算结果表明：在-8%~0%压应变范围内,随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙逐渐减小,但始终为直接带隙;在0%~2%张应变范围内,随着应变的增加,带隙逐渐增大,应变为2%时直接带隙达到最大Eg=0.60441eV;当张应变为4%时,Ca2P0.25Si0.75变为间接带隙半导体。Ca2P0.25Si0.75的介电常数和折射率随着张应变的增加而增加;施加-2%~0%压应变时,介电常数和折射率逐渐减小,到达-2%时达到最小值,此后随着压应变的增加介电常数和折射率逐渐增大。施加压应变时吸收谱和反射谱随着应变的增大而减小,施加张应变时吸收谱和反射谱随着应变的增大而增大。应变可以改变立方相Ca2P0.25Si0.75的电子结构和光学常数,是调节其光电传输性能的有效手段。     

Correlation of biaxial strains, bound exciton energies, and defect microstructures in gan films grown on AlN/6H-SiC(0001) substrates

Biaxial strains resulting from mismatches in thermal expansion coefficients and lattice parameters in 22 GaN films grown on A1N buffer layers previously deposited on vicinal and on-axis 6H-SiC(0001) substrates were measured via changes in the c-axis lattice parameter. A Poisson’s ratio of ν = 0.18 was calculated. The bound exciton energy (E_BX) was a linear function of these strains. The shift in E_BX with film stress was 23 meV/GPa. Threading dislocations densities of ~10¹⁰/cm² and ~10⁸/em² were determined for GaN films grown on vicinal and on-axis SiC, respectively. A 0.9% residual compressive strain at the GaN/AIN interface was observed by high resolution transmission electron microscopy (HRTEM).