摘要
采用基于第一性原理的赝势平面波方法,对异质外延关系为Ca2Si(001)//Si(100),取向关系为Ca2Si[100]//Si[110]立方相的Ca2Si平衡体系下能带结构、态密度等进行了理论计算。计算结果表明:当原胞的晶格常数a取值为0.490nm时,立方相Ca2Si处于稳定状态并且是具有带隙值为0.6402eV的直接带隙半导体;其价带主要是由Si的3s、3p态电子和Ca的3s、3p态电子构成,导带主要是由Ca的3d态电子构成。
We calculated the band structure, densities of states of semiconductor material CaaSi epita_xial on Ca2Si（001）//Si（100） with Ca2Si[100]//Si[110] by using the pseudo-potentials plane wave method based on first principle methods.As shown by the calculated results, cubic Ca.zSi is not only a direct semiconductor with the band gap of 0.6402eV but also in stable conduction when the lattice parameter a of primitive cell is 0.490nrn.The valence bands of Ca2Si are mainly composed of Si 3p and 3s as well as Ca 3p and 4s, the conduction bands are mainly composed of Ca 3d.
出处
《电子世界》
2012年第10期34-36,共3页
Electronics World
