摘要
采用基于密度泛函理论(DFT)的总体能量平面波超软赝势法,对Mg,Zn,Cd掺杂InN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,其中非掺杂体系的理论值与实验值符合很好.计算了掺杂InN晶体的结合能,总体态密度、集居数,差分电荷密度,并对此做了细致的分析.计算结果表明,相对于Zn和Cd,MgIn在InN中的溶解度会更大,并能提供更多的空穴态,非常有利于InN的p型掺杂.
The geometrical structure of Mg, Zn, Cd doped 32-atom supereell of InN was optimized using the ultra-soft pseudopotential method of total-energy plane wave based upon the density functional theory （DFT）. Cell parameters of both doped and undoped cells were calculated theoretically. The binding energy, partial density of states, Mulliken charges, electron density differences of doped InN crystals were calculated and discussed in detail. The results revealed that compared with Zn and Cd, Mg substituting for In has the greatest solubility and yield more states of holes. So Mg is suitable for p-type doping of InN.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第7期4062-4067,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:50602018)
广东省自然科学基金(批准号:06025083)
广东省科技攻关计划(批准号:2006A10802001)
广州市科技攻关重大项目(批准号:2005Z1-D0071)资助的课题.~~
关键词
氮化铟
P型掺杂
电子结构
第一性原理
InN, p-type doping, electronic structure, first-principles
