CAJ | 학술논문

基于密度泛函理论的第一性原理方法,对六方纤锌矿结构的 ZnO 晶体,N、Ag 分别掺杂 ZnO,以及 Ag-2N共掺杂 ZnO 晶体的几何结构分别进行了比较研究,在此基础上计算得到了未掺杂 ZnO 晶体和不同掺杂情况下 ZnO晶体的能带结构、总体态密度、分波态密度和电荷布居数.结果显示：Ag-2N 共掺杂 ZnO 具有较稳定的结构,能有效提高载流子粒子数分数,更容易得到稳定的 p 型 ZnO.
기우밀도범함이론적제일성원리방법,대륙방섬자광결구적 ZnO 정체,N、Ag 분별참잡 ZnO,이급 Ag-2N공참잡 ZnO 정체적궤하결구분별진행료비교연구,재차기출상계산득도료미참잡 ZnO 정체화불동참잡정황하 ZnO정체적능대결구、총체태밀도、분파태밀도화전하포거수.결과현시：Ag-2N 공참잡 ZnO 구유교은정적결구,능유효제고재류자입자수분수,경용역득도은정적 p 형 ZnO.
First-principles density-functional theory calculations are perfomed to investigate the atomic structures and electronic properties of undoped wurtzite ZnO, N, Ag single doped and Ag-2N codoped ZnO, respectively. The results of band structure, total density of state, partial state density and Mulliken charge are obtained and analyzed. Results suggest that Ag-2N codoped ZnO is more stable by efficiently enhancing the dopant solubility and thus is likely to yield better p-type conductivity.