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

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;GaZn和Gai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。

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. GaZn and Gai 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.