| Cu、N空位对Cu_3N的电子结构、电学和光学性能影响的第一性原理研究 |
| |
| 引用本文： | 李强,谭兴毅,杨永明,任达华,李兴鳌.Cu、N空位对Cu_3N的电子结构、电学和光学性能影响的第一性原理研究[J].原子与分子物理学报,2017,34(4):769-773. |
| |
| 作者姓名： | 李强 谭兴毅 杨永明 任达华 李兴鳌 |
| |
| 作者单位： | 湖北民族学院,湖北民族学院理学院,湖北民族学院理学院,湖北民族学院理学院,南京邮电大学理学院 |
| |
| 基金项目： | 国家自然科学基金项目(51372119、51172110)；湖北省自然科学基金项目(2014CFB619, 2014CFB342)；湖北民族学院博士启动基金项目(MY2012B006) |
| |
| 摘 要： | 本文采用基于密度泛函理论的第一性原理计算方法,研究了立方相Cu_3N晶体中含Cu、N空位体系的稳定性、电学、光学性能.研究结果表明含Cu空位和N空位体系的结构比较稳定,Cu空位和N空位降低了体系的导电性,但增加了体系的透射率;含Cu空位和N空位体系的禁带宽度均大于Cu_3N体系,说明实验中制备的Cu_3N有时表现为绝缘体的可能原因为体系中存在Cu空位或N空位.
|
| 关 键 词： | 空位Cu3N 电子结构 电学性质 光学性质 |
| 收稿时间： | 2016/12/12 0:00:00 |
| 修稿时间： | 2017/1/15 0:00:00 |
Effect of Cu and N Vacancies on the Electronic Structure, Electrical and Optical Properties of Cu3N : A First-principles Calculations |
| |
| Li Qiang,Tan Xing-Yi,Yang Yong-Ming,Ren Da-Hua and Li Xing-Ao.Effect of Cu and N Vacancies on the Electronic Structure, Electrical and Optical Properties of Cu3N : A First-principles Calculations[J].Journal of Atomic and Molecular Physics,2017,34(4):769-773. |
| |
| Authors: | Li Qiang Tan Xing-Yi Yang Yong-Ming Ren Da-Hua and Li Xing-Ao |
| |
| Abstract: | In the paper, The stability, electronic structure, electrics and optical properties of Cu3N with Cu and N vacancy systems, VCu-Cu3N and VN-Cu3N, have been studied based on the density functional theory of the first-principles calculation method. The results show that the VCu-Cu3N and VN-Cu3N systems are relatively stable. There is a decline in the electrical properties of VCu-Cu3N and VN-Cu3N systems, but there is a rise in the optical properties of the two systems. The energy band gaps in VCu-Cu3N and VN-Cu3N systems are bigger than that of Cu3N system. It is suggested that the experimental prepared pure Cu3N is insulation materials due to they with Cu or N vacancies. |
| |
| Keywords: | Cu3N with vacancy electronic structures electrical properties optical properties |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
|
