人工晶体学报, 2020, 49 (4): 613, 网络出版: 2020-06-15
Na掺杂和空位对ZnO磁性及电子结构的影响
Effect of Na Doping and Vacancy on the Magnetism and Electronic Structure of ZnO
摘要
通过第一性原理,对Na掺杂(NaZn)与Zn空位(VZn)及Na掺杂与O空位(VO)共存的ZnO体系的形成能、电子结构及磁性机理进行了研究。结果表明,Na原子与空位(VZn或VO)空间位置最近时,掺杂体系的形成能最低;与诱导VZn相比,Na掺杂在ZnO体系中更易诱导VO,并且过量的Na掺杂必然导致VO的形成。另外,磁性研究发现,Na掺杂与空位(VZn或VO)共存的体系都具有磁性。并且Na掺杂与VZn共存的ZnO体系磁性源于VZn的本征缺陷,而Na掺杂与VO共存的ZnO体系的磁性源于Na原子与VO的电子关联交互作用。
Abstract
Based on first-principles, the formation energy, electronic structure and the magnetism of ZnO systems with the coexistence of Na doping and vacancy (VO or VZn) were calculated. Results show that there is the lowest formation energy when the relative distance between Na doping and vacancy(VO or VZn) is closest. Compared with the formation of VZn, Na doping is more likely to cause the occurrence of VO and excessive doping will inevitably lead to the occurrence of VO. Additionally, the magnetism of the system with the coexistence of Na doping and VZn is due to the intrinsic defect of Zn, while the electron-exchange interaction between Na doping and VO is the main reason for the magnetism of the ZnO system where Na doping and VO coexist.
付斯年, 李聪, 朱瑞华, 郑友进. Na掺杂和空位对ZnO磁性及电子结构的影响[J]. 人工晶体学报, 2020, 49(4): 613. FU Sinian, LI Cong, ZHU Ruihua, ZHENG Youjin. Effect of Na Doping and Vacancy on the Magnetism and Electronic Structure of ZnO[J]. Journal of Synthetic Crystals, 2020, 49(4): 613.