摘要
采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,结合广义梯度近似(GGA)研究六方铅锌矿ZnO晶体,N、Ga分别掺杂ZnO晶体,N、Ga共掺杂ZnO晶体的能带结构、态密度和光学性质.结果表明,3种掺杂构型的吸收边都有不同程度的红移,相对于单掺杂而言,共掺杂具有更稳定的结构,更有利于获得p型ZnO.
The energetic band structure,density of states,and optical properties of pure ZnO,N,and Ga singly doped ZnO,and N-Ga codoped ZnO were investigated by using first principle plane wave ultrasoft pseudopotential method on the basis of density functional and generalized gradient analogy （GGA） theory.The result showed that there was red shift to some extent at the absorption edges of the three doped forms of ZnO,and compared with singly doped one,codoped form exhibited better stability,benefiting the formation of p-type ZnO.
出处
《兰州理工大学学报》
CAS
北大核心
2013年第6期168-172,共5页
Journal of Lanzhou University of Technology
