Point defects in relaxed and strained Si studied by molecular dynamics method

机译：分子动力学方法研究弛豫应变硅的点缺陷

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Molecular dynamics simulations using the Tersoff potential have been performed to investigate the perturbation effects caused by different kinds of the point defects (vacancies and substitutional impurities) on the strained and relaxed Si matrices. Lattice distortion, mean square displacement, pair correlation function and vibrational spectra are studied. It is found that Ge substitution lead to little distortion of the Si matrix. However, vacancy and C substitution lead to more distortion. Diffusion directions of Si atoms around different kinds of point defects are different. When C substitution is introduced in the relaxed Si matrices or Ge substitution is introduced in the strained Si matrices, the system needs longer time to reach equilibrium. The crystallinity and symmetry degree of relaxed Si matrices are more satisfying than those of strained Si matrices after relaxation. Changes of the vibrational spectra caused by vacancy and C substitution are obvious. All above have a great effect on the photoelectric properties of the materials.

机译：已经进行了使用Tersoff势的分子动力学模拟，以研究由不同种类的点缺陷（空位和替代杂质）对应变和松弛Si矩阵引起的微扰效应。研究了晶格畸变，均方位移，对相关函数和振动谱。发现Ge取代导致Si基体几乎不变形。但是，空位和碳取代会导致更多的失真。不同种类的点缺陷周围的Si原子的扩散方向不同。当在松弛的Si矩阵中引入C替代或在应变的Si矩阵中引入Ge替代时，系统需要更长的时间才能达到平衡。弛豫后，松弛Si矩阵的结晶度和对称度比应变Si矩阵更令人满意。由空位和碳取代引起的振动光谱变化是明显的。以上所有对材料的光电性能都有很大的影响。

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来源
《Optoelectronic materials and devices IV》|2009年|P.76310T.1-76310T.11|共11页
会议地点 Shanghai(CN)
作者
Zhihui Chen; Zhongyuan Yu; Pengfei Lu; Yumin Liu;
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作者单位

Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, P.O. Box49 (BUPT), Beijing 100876, China;

rnKey Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, P.O. Box49 (BUPT), Beijing 100876, China;

rnKey Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, P.O. Box49 (BUPT), Beijing 100876, China;

rnKey Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, P.O. Box49 (BUPT), Beijing 100876, China;

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会议组织
原文格式 PDF
正文语种 eng
中图分类光电子技术、激光技术;
关键词
molecular dynamic simulations; semiconductor materials; nanostructure; point defects; mean square displacement; pair correlation function; vibrational spectra; lattice distortion; optoelectronic materials and devices;

机译：分子动力学模拟；半导体材料纳米结构点缺陷均方根位移对相关函数振动光谱晶格畸变光电材料和器件;

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3. Point defects and grain boundary effects on tensile strength of 3C-SiC studied by molecular dynamics simulations [J] . Yingying Li, Yan Li, Wei Xiao Nuclear engineering and technology . 2019,第3期

机译：分子动力学模拟研究点缺陷和晶界对3C-SiC抗拉强度的影响
4. Point defects in relaxed and strained Si studied by molecular dynamics method [C] . Zhihui Chen, Zhongyuan Yu, Pengfei Lu, Asia Communications and Photonics conference and Exhibition, 2009. ACP 2009 . 2009

机译：分子动力学方法研究弛豫应变硅中的点缺陷
5. Studies of point defects in strained solids by molecular simulation. [D] . Kwak, Sang Kyu. 2005

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6. An RNA molecular switch: Intrinsic flexibility of 23S rRNA Helices 40 and 68 5’-UAA/5’-GAN internal loops studied by molecular dynamics methods [O] . Kamila Réblová, Zora Střelcová, Petr Kulhánek, -1

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7. Effect of mixing enthalpy on relaxed and strained growth of III–VyIV1−yII compound alloys using molecular-beam epitaxy [O] . J. Genoe, Š. Németh, B. Grietens, 2000

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机译：通过分子动力学模拟研究了Cu3au和Ni3al的辐射诱导无序和缺陷产生

Point defects in relaxed and strained Si studied by molecular dynamics method

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