Be、Mg掺杂AlN电子结构的第一性原理计算  

First-principles calculations of the electronic structures for A1N doped with Be and Mg

作　　者：袁娣[1,2] 黄多辉[1,2] 罗华锋[1] 

机构地区：[1]宜宾学院计算物理四川省高校重点实验室,宜宾644007 [2]宜宾学院物理与电子工程学院,宜宾644007

出　　处：《原子与分子物理学报》2012年第5期919-926,共8页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅项目(09ZC048);宜宾学院项目(2011z11)

摘　　要：基于密度泛函理论(Density Functional Theory)框架下的第一性原理平面波超软赝势方法,计算分析了纤锌矿结构的AlN晶体和Be、Mg掺杂AlN晶体的晶格参数、结合能、能带结构、总体态密度、分波态密度、差分电荷分布及电荷集居数.计算结果表明:Be和Mg都是良好的p型掺杂剂,但是Be掺杂AlN晶体比Mg提供的空穴更多,Be比Mg更有利于AlN晶体的p型掺杂.The electronic structures of pure and Be, Mg -doped wurtzite AlN were calculated using first-principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory. The lattice parameters, binding energies, band structure, total density of states, partial density of states, the differential charge distribution and charge population of doped AlN crystals were also calculated and analyzed in detail. The results reveal that Be and Mg are the good p-type dopants, but the holes provided in Be-doped AlN crystal are more than that in Mg-doped AlN. So, Be is a better p-type dopant than Mg.

关 键 词：ALN p型掺杂AlN 电子结构 第一性原理 

分 类 号：O471.5[理学—半导体物理]