Extremely high doping has recently been used in electrical and optical applications of semiconductor devices, but advances in doping have been hindered by poor understanding of their fundamental properties. Here, we present a theoretical study to resolve the structural, bonding, and elastic properties of Si:X alloys (X = B, Al, and Ga). Density functional theory calculations revealed the structural distortion caused by the substitutional incorporation of group IIIA elements into the Si host lattices, thus allowing an accurate comparison of both their bonding length and lattice parameters with previous experimental values. The change of atomic structure and bonding characteristics when incorporating group IIIA elements was investigated using Bader volume and charge density analyses. Furthermore, elastic properties were studied to understand the elastic behavior and the pseudomorphic growth of Si 1− x B y , Si 1− x Al y ...

中文翻译：

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Si：X（X = B，Al和Ga）的结构，键合和弹性性质：一项理论研究

近来，极高的掺杂已用于半导体器件的电学和光学应用中，但是由于对它们的基本特性的了解不足，阻碍了掺杂的进展。在这里，我们提出了一项理论研究来解决Si：X合金（X = B，Al和Ga）的结构，键合和弹性特性。密度泛函理论计算表明，IIIA族元素取代掺入Si主晶格中会导致结构变形，因此可以将它们的键合长度和晶格参数与以前的实验值进行精确比较。使用Bader体积和电荷密度分析研究了掺入IIIA族元素时原子结构和键合特性的变化。此外，