摘要
基于密度泛函理论(Density Functional Theory)的第一性原理平面波超软赝势方法(USPP),首先对Be、C掺杂Al N的晶格结构进行优化,得到其稳定结构.然后对Be、C掺杂Al N的晶格参数、结合能、能带结构、电子态密度和电荷集居数进行了详细地计算和分析.计算结果表明:Be-2C共掺杂Al N的构型具有更稳定的结构,能使受主能级变宽、非局域化特征明显.因此,Be-2C共掺杂Al N有望成为一种更稳定高效的p型掺杂手段.
The stable structure of Be, C - doped AIN was obtained by optimizing using density functional theory （DFF） based on plane -wave uhrasoft pseudopotential （USPP）. The lattice parameters, binding energy, band structure, electron density of states and orbital populations of Be, C - doped AlN were calculated and analyzed in detail. The results revealed that the configuration of B -2C co- doped A1N is more stable structure, it can broaden the acceptor level and make the delocalized features of electrons more obvious. So B - 2C co - doped A1N will be expected as a more stable efficient means of p -type doping.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2016年第1期135-141,共7页
Journal of Atomic and Molecular Physics
基金
四川省教育厅科研基金(13ZA0198)
宜宾学院计算物理四川省高等学校重点实验室开放课题基金(JSWL2014KF04)
关键词
第一性原理
电子结构
BE
C共掺杂
P型掺杂
First - principles
Electronic structure
Be, C codoped wurtzite A1N
P - type doped
