二元化合物半导体的能带结构

ON THE ELECTRONIC BAND STRUCTURE OF BINARY SEMICONDUCTORS

本文用LCBO MO法计算了属于元素半导体和AB型、AB2型化合物半导体的十种共价结构的能带。所得结果说明:它们的禁带宽度Eg都可统一地表为键能和邻键间共轭积分的线性函数,与共价结构的形式无关。给出许多文献用键性质归纳Eg数值规律的理论基础。

The band structures of ten semiconductors of A,AB and AB2 types have been calculated by LCBO MO method.The results showed that the band gaps Eg can generally be expressed as a linear function of the bond energy and the resonance integrals between the neighbouring bonds,irrespective of the covalent structural types of the semiconductors.This provides a theoretical background for the empirical expressions between Eg and some properties of the chemical bonds reported in the literature.