Abstract：
BACKGROUND: The electronic and magnetic properties of non-metallic (NM) elements doping defective graphene-like ZnO (g-ZnO) monolayer including O vacancy (VO) and Zn vacancy (VZn) are studied. The results show that VO-g-ZnO is a semiconductor and VZn-g-ZnO is a magnetic semiconductor. B, C, N, Si, P, 2S, and 2Si doping VO-g-ZnO systems present half-metal and magnetic semiconductors, and the magnetism mainly originates from the spin polarization of doping atoms. For single or double NM elements doping VZn-g-ZnO, 2P doping system presents a semiconductor, while other systems present ferromagnetic metal, half-metal, and magnetic semiconductor. The magnetism of single NM elements doping VZn-g-ZnO mainly comes from the spin polarization of O atoms near the defect point. For double NM elements doping VZn-g-ZnO, spin splitting occurs mainly in p orbitals of O atoms, dopant atoms, and d orbitals of Zn atoms. NM elements doping defect g-ZnO can effectively regulate the electronic and magnetic properties of the system.
METHODS: The software package VASP 5.4.1 (Vienna ab initio Simulation Package) is used for calculations in this paper. The local density approximation (LDA) is adopted as an exchange and correlation function to perform the structural optimization and analysis of electronic structure and magnetic properties.
METHODS: The software package VASP 5.4.1 (Vienna ab initio Simulation Package) is used for calculations in this paper. The local density approximation (LDA) is adopted as an exchange and correlation function to perform the structural optimization and analysis of electronic structure and magnetic properties.
摘要：
背景：研究了掺杂有缺陷的石墨烯状ZnO（g-ZnO）单层的非金属（NM）元素的电子和磁性，该单层包括O空位（VO）和Zn空位（VZn）。结果表明，VO-g-ZnO是半导体，VZn-g-ZnO是磁性半导体。B,C,N,Si,P,2S,和2Si掺杂VO-g-ZnO系统存在半金属和磁性半导体，磁性主要来源于掺杂原子的自旋极化。对于单或双NM元素掺杂VZn-g-ZnO，2P掺杂系统提出了一种半导体，而其他系统存在铁磁金属，半金属,和磁性半导体。掺杂VZn-g-ZnO的单NM元素的磁性主要来自缺陷点附近O原子的自旋极化。对于双NM元素掺杂VZn-g-ZnO，自旋分裂主要发生在O原子的p轨道上，掺杂原子,和Zn原子的d轨道。NM元素掺杂缺陷g-ZnO可以有效调控体系的电子和磁性。
方法：本文使用软件包VASP5.4.1（维也纳从头算模拟包）进行计算。采用局部密度近似（LDA）作为交换和相关函数，对电子结构和磁性进行结构优化和分析。
方法：本文使用软件包VASP5.4.1（维也纳从头算模拟包）进行计算。采用局部密度近似（LDA）作为交换和相关函数，对电子结构和磁性进行结构优化和分析。
