Electronic Structure of Si-based Superlattice Ⅵ(A)/Si_6/SiO_2/Si_6/Ⅵ(A)
【中文摘要】 硅的有效光发射是硅基光电器件研究的一个关键问题,因此一直受到广泛的关注.本文采用第一性原理对新的硅基材料Ⅵ(A)/Sim/SiO2/Sim/Ⅵ(A)(m=6,Ⅵ(A)=O,Se)的能带结构、态密度和电荷密度等进行了计算研究.通过改变掺入Ⅵ(A)族原子氧和硒的对比,分析了SiO2层、不同的Ⅵ(A)族原子以及它们与最近邻Si原子的相互作用对硅基材料电子性质的影响.研究表明,在局域密度近似(LDA)下,O/Si6/SiO2/Si6/O结构在X点存在准直接带隙的特征,而Se/Si6/SiO2 ...
黄美纯, 陈捷
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