Mg,Cd掺杂AlN电子结构的第一性原理计算  

THE FIRST-PRINCIPLE CALCULATION OF AlN ELECTRONIC STRUCTUREBY DOPING WITH Mg AND Cd

作　　者：董玉成[1] 郭志友[1] 毕艳军[1] 林竹[1] 

机构地区：[1]华南师范大学光电子材料与技术研究所,广东广州510631

出　　处：《华南师范大学学报（自然科学版）》2009年第3期55-59,78,共6页Journal of South China Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(60877069);广东省科技计划资助项目(2007A010500011;2008B010200041);广州市科技攻关重大资助项目(2005Z1-D0071)

摘　　要：基于密度泛函理论(DFT)框架下的第一性原理的平面波超软赝势方法(USPP),对Mg,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掺杂体系的晶体结构参数.计算了掺杂AlN晶体的结合能、电子态密度、差分电荷密度,并对计算结果进行了细致的分析.计算结果表明,相对于Cd,Mg在AlN晶体中可以提供更多的空穴,有利于形成更好的p型电导.The geometrical structure of Mg, Cd doped 32 - atom supercell of AlN was optimized by adopting the ultra - soft pseudopotential method of total - energy plane wave based on the destiny functional theory （DFF）. Cell parameters of both doped and undoped cells were given theoretically. Binding energy, partial destiny of states, and electron destiny differences of doped AlN crystals were calculated and discussed in detail. The results revealed that compared with Cd, Mg can provides more states of holes. Mg was a better p -type doping than Cd is proved. The p - type conduction was obtained, and the result that

关 键 词：氮化铝 P型掺杂 密度泛函理论 电子结构 

分 类 号：O649[理学—物理化学]