Al、Ga、In掺杂ZnO形成能的第一性原理研究

First-Principles Studies of the Al, Ga, In-Doped ZnO Defect Formation Energy

摘要: 利用LDA + U方法计算ⅢA族元素Al、Ga、In掺杂ZnO晶体的能带结构、形成能和跃迁能级，讨论ⅢA族元素掺杂ZnO晶体结构的稳定性和电离性质。替代掺杂在ZnO晶体中形成一个浅施主能级，容易发生电离；Ga_Zn和Ga_i的形成能相对较低，晶体结构相对稳定；掺杂后ZnO导带下移，费米能级穿过导带。

Abstract: The defect formation energy and the defect transition energy level as well as electronic energy band structure of IIIA (Al, Ga and In)-doped ZnO crystal were investigated by density functional calculations using local density approximation + Hubbard U (LDA + U) approach. We discussed the stability and ionization properties of doped ZnO crystal. Alternative doping in ZnO crystal introduces a shallow donor level so that be ionized easily. Ga_Zn and Ga_i has a low formation energy and the crystal structure is relatively stable. The conduction band of the doped ZnO is slightly decreased, the Fermi level moves into the conduction band.