摘要：本文采用密度泛函理论(DFT)的第一性原理的平面波超软赝势方法，对Mg、Zn、Cd掺杂AlN的32原子超原胞体系进行了几何结构优化，从理论上给出了掺杂和非掺杂体系的晶体结构参数，对纤锌矿结构AlN 晶体及AlN:Mg、AlN: Zn、AlN: Cd的结构、能带、结合能、电子态密度及差分电荷分布进行计算和分析。计算结果表明，AlN:Mg、AlN: Zn、AlN: Cd 都能提供很多的空穴态，形成p型电导，并且Mg是较Zn、Cd 更好的p型掺杂剂。

关键词：AlN；p型掺杂；密度泛函理论；电子结构；第一性原理

Abstract: The geometry structure of Mg, Zn, Cd doped 32-atom supercell of AlN was optimized by adopting the method of ultra-soft pseudopotential technology of total energy-plane wave based upon the density functional theory(DFT). Cell parameters of both doped and undoped were calculated theoretically. Band structures, binding energies,partial density of states, and electron density differences of doped AlN crystals were calculated and analyzed in detail. The results revealed that Mg, Zn, Cd substituting for Al provided many states of holes. The p-type conduction was obtained. And Mg was a better p-type dopant than Zn, Cd.

Key Words: AlN; p-type doped; Density functional theory; Electronic structure; First-principles