Mg、Zn掺杂AlN电子结构的第一性原理计算  

First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn

作　　者：张丽敏[1] 范广涵[1] 丁少锋[1] 

机构地区：[1]华南师范大学光电子材料与技术研究所,广州510631

出　　处：《物理化学学报》2007年第10期1498-1502,共5页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(50602018);广东省自然科学基金(06025083);广东省科技攻关计划(2006A10802001);广州市科技攻关重大项目(2004U13D0021)资助

摘　　要：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的结构、能带、结合能、电子态密度、集居数及差分电荷分布进行计算和分析.计算结果表明,AlN:Mg、AlN:Zn都能提供很多的空穴态,形成p型电导,并且Mg是较Zn更好的p型掺杂剂.The geometry structure of Mg, Zn doped 32-atom supercell of AlN was op ＂ttmized by adopting the method of ultra-soft pseudopotential technology of total energy-plane wave based upon the density functional theory （DFF）. Cell parameters of both doped and undoped were calculated theoretically. Band structures, binding energies, partial density of states, mulliken charges, and electron density differences of doped AIN crystals were calculated and analyzed in detail. The results revealed that Mg, Zn substituting for Al provided many states of holes. The p-type conduction was obtained. And Mg was a better p-type dopant than Zn.

关 键 词：ALN P型掺杂 电子结构 密度泛函理论 第一性原理 

分 类 号：O641.1[理学—物理化学]