摘要：本文采用密度泛函理論(DFT)的第一性原理的平面波超軟贗勢方法，對Mg、Zn、Cd摻雜AlN的32原子超原胞體系進行了幾何結構優化，從理論上給出了摻雜和非摻雜體系的晶體結構參數，對纖鋅礦結構AlN 晶體及AlN:Mg、AlN: Zn、AlN: Cd的結構、能帶、結合能、電子態密度及差分電荷分布進行計算和分析。計算結果表明，AlN:Mg、AlN: Zn、AlN: Cd 都能提供很多的空穴態，形成p型電導，并且Mg是較Zn、Cd 更好的p型摻雜劑。

關鍵詞：AlN；p型摻雜；密度泛函理論；電子結構；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