Be、Mg 掺杂AlN电子结构的第一性原理计算

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．

First -principles Calculations of the Electronic Structures for AlN Doped with Be and Mg

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.