Electronic and elastic properties of edge dislocations in Si.
Electronic and elastic properties of edge dislocations in Si.
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Si 中刃位错的电子和弹性特性。
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
Kaplan
中科院分区：
文献类型：
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作者：
Liu;Mostoller;Milman;Chisholm;Kaplan
{ital Ab} {ital initio}、紧束缚和经典计算已经在包含 32--288 个原子的晶胞中以 7.5--22.9 A 的间距对 Si 中的 ({ital a}/2){l_angle}110{r_angle} 边缘位错偶极子进行了计算。这些计算显示，尽管不存在悬空键，但与带隙相对较深的核（{类似_至}0.2 eV）相关的状态。电子态的变化很大程度上取决于分离度{ital d}，并且随着位错变得更加孤立，与核中的应变集中相关。应变能表现出对 {ital d} 的对数依赖性，与所有系统尺寸的线性弹性一致。
{ital Ab} {ital initio}, tight-binding, and classical calculations have been done for ({ital a}/2){l_angle}110{r_angle} edge dislocation dipoles in Si at separations of 7.5--22.9 A in unit cells comprising 32--288 atoms. These calculations show states associated with the cores relatively deep in the band gap ({similar_to}0.2 eV) despite the absence of dangling bonds. The shifts in the electronic states depend significantly on separation {ital d} and are correlated with a concentration of strain in the cores as the dislocations become more isolated. The strain energies exhibit a logarithmic dependence on {ital d} consistent with linear elasticity for all system sizes.