原子与分子物理学报Issue(1)：135-141,7.DOI:10.3969/j.issn.1000-0364.2016.02.023
Be，C双受主共掺杂实现P型AlN的第一性原理研究
First-principles study of Be, C acceptor pair codoped p-type AlN
摘要
Abstract
The stable structure of Be , C-doped AlN was obtained by optimizing using density functional theory (DFT) based on plane-wave ultrasoft 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 -2 C co -doped AlN is more stable structure , it can broaden the acceptor level and make the delocalized features of electrons more obvious.So B -2 C co-doped AlN will be expected as a more stable efficient means of p -type doping.关键词
第一性原理/电子结构/Be/C共掺杂/p型掺杂Key words
First-principles/Electronic structure/Be, C codoped wurtzite AlN/P-type doped分类
数理科学引用本文复制引用
袁娣,黄多辉,罗华锋..Be，C双受主共掺杂实现P型AlN的第一性原理研究[J].原子与分子物理学报,2016,(1):135-141,7.基金项目
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 （）
