原子与分子物理学报2017，Vol.34Issue(4)：769-773,5.DOI:10.3969/j.issn.1000-0364.2017.04.029
Cu、N空位对Cu3N的电子结构、电学和光学性能影响的第一性原理研究
Effect of Cu and N vacancies on the electronic structure, electrical and optical properties of Cu3N : a first-principles calculations
摘要
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.关键词
空位Cu3N/电子结构/电学性质/光学性质Key words
Cu3N with vacancy/Electronic structures/Electrical properties/Optical properties分类
数理科学引用本文复制引用
李强,谭兴毅,杨永明,任达华,李兴鳌..Cu、N空位对Cu3N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):769-773,5.基金项目
国家自然科学基金项目(51372119、51172110) （51372119、51172110）
湖北省自然科学基金项目(2014CFB619, 2014CFB342) （2014CFB619, 2014CFB342）
湖北民族学院博士启动基金项目(MY2012B006) （MY2012B006）
