应变硅中点缺陷的多尺度建模

V. Tewary, Bo Yang
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引用次数: 0

摘要

描述了一种多尺度格林函数法来模拟应变硅中的杂质。该模型无缝地连接了从原子到宏观的长度尺度。该模型考虑了离散晶格效应、弹性各向异性、非线性效应、点缺陷以及固体中表面和界面的存在。定义了一种有效的力,称为Kanzaki力,它是缺陷结构的一个特征。这种力可以计算和存储以供以后使用,这使得该方法在数值上方便了以后的计算。Kanzaki力用于计算偶极张量,偶极张量是缺陷强度的度量,并且可以直接用于从熟悉的连续统格林函数计算应变。给出了应变硅中各种点缺陷(空位、取代锗和碳杂质)的晶格畸变和偶极张量的数值结果。报道了应变硅弹性常数的计算值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Multiscale modeling of point defects in strained silicon
A multiscale Green's function method is described for modeling impurities in strained silicon. The model seamlessly links the length scales from atomistic to macro. The model accounts for the discrete lattice effects, elastic anisotropy, nonlinear effects, and the presence of point defects as well as surfaces and interfaces in the solid. An effective force, called the Kanzaki force, is defined, which is a characteristic of the defect configuration. This force can be calculated and stored for later use, which makes the method numerically convenient for subsequent calculations. The Kanzaki force is used to calculate the dipole tensor that is a measure of the strength of the defects and can be directly used to calculate the strains from the familiar continuum Green's function. Numerical results are presented for the lattice distortion and the dipole tensors for various point defects (vacancy and substitutional germanium and carbon impurities) in strained silicon. Calculated values of elastic constants are reported for strained silicon.
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