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立方BC2N本征缺陷的第一性原理研究
发表时间：2014-08-15 浏览量：1724 下载量：778
| 全部作者： | 田夫波，李达，段德芳，陈长波，沙小晶，刘冰冰，崔田 |
| 作者单位： | 吉林大学物理学院，超硬材料国家重点实验室 |
| 摘 要： | 采用基于密度泛函理论的第一性原理方法研究立方BC2N（c-BC2N）本征缺陷的稳定性及性质。计算结果表明：反位缺陷NB和空位(VB, VCI, VCII和VN)的形成能很高，因而在体系中不能稳定存在。反位缺陷BN, CB, BCI和NCII具有较低的形成能。在本征缺陷中，反位缺陷BCII, CN和NCI的形成能最低，分别在富B、富C和富N的条件下容易形成。电子结构的计算结果表明：BCII和CN使体系成p型导电，NCI使体系成n型导电，反位缺陷BN对体系的半导体性质没有影响。 |
| 关 键 词： | 凝聚态物理学；本征缺陷；第一性原理；形成能；立方BC2N |
| Title： | First-principles study of the intrinsic defects in cubic BC2N |
| Author： | TIAN Fubo, LI Da, DUAN Defang, CHEN Changbo, SHA Xiaojing, LIU Bingbing, CUI Tian |
| Organization： | State Key Laboratory of Superhard Materials, College of Physics, Jilin University |
| Abstract： | First principles pseudopotential method based on density functional theory was performed to investigate the stability and properties of intrinsic defects in cubic BC2N (c-BC2N). The calculated results show that antisite defect NB and all self-vacancies (VB, VCI, VCII, VN), have high formation energies and are hence unstable. The antisite defects BN, CB, BCI, and NCII have lower formation energies. The antisite defects BCII, CN, and NCI are the most stable defects with the lowest formation energies among the intrinsic defects in c-BC2N under B-rich, C-rich, and N-rich growth conditions, respectively. Further electronic structure studies indicate that BCII and CN show p-type conductivity and NCI exhibits n-type conductivity, and BN does not change the semiconducting character of c-BC2N according to the electronic structures. |
| Key words： | condensed matter physics; intrinsic defects; first-principle; formation energy; cubic BC2N |
| 发表期数： | 2014年8月第15期 |
| 引用格式： | 田夫波，李达，段德芳，等. 立方BC2N本征缺陷的第一性原理研究[J]. 中国科技论文在线精品论文，2014，7（15）：1546-1550. |
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