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利用第一性原理研究了微锗掺杂直拉单晶硅中的锗和微缺陷的相互作用,其中微缺陷用一个空位、两个空位和三个空位模拟.CASTEP计算了锗与一个空位、两个空位和三个空位相互作用的情况,通过分析三种情况下锗与空位(或空位组中心)的间距及空位面积(或体积)的大小,分别给出了三种情况下最稳定的锗-空位复合体结构模型.计算表明在微锗掺杂硅单晶中由于锗的引入,空位容易团聚在锗原子附近,形成锗-空位复合体.
The first principle is used to study the interaction between germanium and microdefects in micro-germanium doped Czochralski silicon with micro-defects simulated by one vacancy, two vacancies and three vacancies.CASTEP calculates the interaction between germanium and a vacancy, Two vacancies interact with three vacancies. By analyzing the distances between germanium and vacancies (or centers of vacancies) and the size of vacancies (or volumes) in the three cases, the most stable Germanium-vacancy complex structure.The calculated results show that germanium-vacancy complexes are formed in the micro-germanium-doped silicon single crystals due to the introduction of germanium, which facilitates the reunion of vacancies with germanium atoms.