Investigation of magnetic properties induced by group-V element in doped ZnO

被引:37
作者
Lu, Ying-Bo [1 ,2 ]
Dai, Ying [1 ]
Guo, Meng [1 ]
Yu, Lin [1 ]
Huang, Baibiao [1 ]
机构
[1] Shandong Univ, State Key Lab Crystal Mat, Sch Phys, Jinan 250100, Peoples R China
[2] Shandong Univ, Sch Space Sci & Phys, Weihai 264209, Peoples R China
基金
美国国家科学基金会;
关键词
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; DENSITY FUNCTIONALS; BASIS-SET; OXIDE; SEMICONDUCTORS; FERROMAGNETISM; ORIGIN;
D O I
10.1039/c3cp44047h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
For the potential applications in spintronics, we examine systematically the electronic properties of group-V elements (X) doped ZnO to investigate the magnetic properties induced by X based on density functional theory calculations. Our results indicates that X atoms doped in the form of a substitutional X atom at an O anion site (X-O) and at a Zn cation site combining with two Zn vacancies (X-Zn-2V(Zn) complex) under different circumstances can introduce magnetism. The magnetism comes from the p-p and p-d coupling interaction between the dopant X-p orbitals and the host O-2p and Zn-3d orbitals. The stability of the ferromagnetism (FM) phase induced by X-O defects decreases with the increase of dopant atomic number due to the lower electronegativity value, which can be interpreted by the phenomenological band-coupling model. The origin of the magnetism induced by X-Zn-2V(Zn) is similar to that of the Zn vacancy (V-Zn) in ZnO and comes from the O-2p orbitals dominantly. The FM stability introduced by X-Zn-2V(Zn) decreases with the order N < Sb < As < P, which is ascribed to the delocalization of the O-2p orbitals. The results mean that 3p/4p/5p dopants could also make ZnO materials into diluted magnetic semiconductors.
引用
收藏
页码:5208 / 5214
页数:7
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