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

作者: 祁雨杭 , 牛 丽 * , 关 启 , 许华梅 , 卢会清 , 由春秋 :哈尔滨师范大学物理与电子工程学院,光电帯隙省部共建教育部重点实验室,黑龙江 哈尔滨;

关键词: 第一性原理LDA + U掺杂ZnO能带结构形成能First-Principles LDA + U Doped ZnO Electronic Energy Band Structure 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;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。

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. 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.

文章引用: 祁雨杭 , 牛 丽 , 关 启 , 许华梅 , 卢会清 , 由春秋 (2016) Al、Ga、In掺杂ZnO形成能的第一性原理研究。 应用物理, 6, 15-21. doi: 10.12677/APP.2016.62003

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