【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Cu₃N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Cu₃N体系,说明实验中制备的Cu₃N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.更多还原

【Abstract】 In the paper,The stability,electronic structure,electrics and optical properties of Cu₃N with Cu and N vacancy systems,V_Cu-Cu₃N and V_N-Cu₃N,have been studied based on the density functional theory of the first-principles calculation method. The results show that the V_Cu-Cu₃N and V_N-Cu₃N systems are relatively stable. There is a decline in the electrical properties of V_Cu-Cu₃N and V_N-Cu₃N systems,but there is a rise in the optical properties of the two systems. The energy band gaps in V_Cu-Cu₃N and V_N-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.更多还原