论文部分内容阅读
本文采用集团模型和推广的Ｈüｃｋｅｌ分子轨道理论（ＥＨＭＯ）计算了ｃ－Ｓｉ中Ｅｒ点缺陷及Ｅｒ－Ｏ复合缺陷的原子构型及电子结构。计算结果符合实验及一些文献的第一性原理计算结果，解释了Ｅｒ在ｃ－Ｓｉ中的发光特性
In this paper, the atomic configuration and electronic structure of Er-defect and Er-O recombination defect in c-Si were calculated by the group model and the extended Hückel theory of molecular orbital (EHMO). The calculated results are in good agreement with the first-principles calculation results of some experiments and some literatures, explaining the luminescent properties of Er in c-Si