中国物理B ›› 2017, Vol. 26 ›› Issue (2): 27502-027502.doi: 10.1088/1674-1056/26/2/027502

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic structures and magnetic properties of Zn- and Cd-doped AlN nanosheets: A first-principles study

Rui-Lin Han(韩瑞林), Shi-Min Jiang(姜世民), Yu Yan(闫羽)   

  1. 1 College of Physics and Electronic Engineering, Shanxi University, Taiyuan 030006, China;
    2 Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education), Department of Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2016-08-11 修回日期:2016-10-17 出版日期:2017-02-05 发布日期:2017-02-05
  • 通讯作者: Rui-Lin Han E-mail:hanruilin0116@sxu.edu.cn
  • 基金资助:
    Project supported by the National Fundamental Fund of Personnel Training, China (Grant No. J1103210).

Electronic structures and magnetic properties of Zn- and Cd-doped AlN nanosheets: A first-principles study

Rui-Lin Han(韩瑞林)1, Shi-Min Jiang(姜世民)1, Yu Yan(闫羽)2   

  1. 1 College of Physics and Electronic Engineering, Shanxi University, Taiyuan 030006, China;
    2 Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education), Department of Physics, Jilin University, Changchun 130012, China
  • Received:2016-08-11 Revised:2016-10-17 Online:2017-02-05 Published:2017-02-05
  • Contact: Rui-Lin Han E-mail:hanruilin0116@sxu.edu.cn
  • Supported by:
    Project supported by the National Fundamental Fund of Personnel Training, China (Grant No. J1103210).

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摘要： In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional AlN nanosheets are investigated by the first-principles method. Numerical results indicate that Zn and Cd substituting Al atom in AlN nanosheets introduce some holes into the 2p orbitals of the N atoms, and the holes mainly come from spin-down 2p orbitals of the N atoms. The magnetic moment of 1.0 μB is produced by Zn/Cd doping AlN nanosheets, and the main component of the magnetic moment of the system is contributed by the partially filled 2p states of the N atoms around the dopant. In particular, when Zn/Cd substituting Al atoms, the magnetic coupling is found to be ferromagnetic. We attribute the hole-mediated p-d interaction to the created ferromagnetic coupling. More importantly, the result of formation energy indicates that Al atom is more inclined to be replaced by Zn atom rather than Cd. This finding is beneficial to developing the spin electronic devices.

关键词: AlN nanosheets, ferromagnetism, first-principles doping

Abstract: In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional AlN nanosheets are investigated by the first-principles method. Numerical results indicate that Zn and Cd substituting Al atom in AlN nanosheets introduce some holes into the 2p orbitals of the N atoms, and the holes mainly come from spin-down 2p orbitals of the N atoms. The magnetic moment of 1.0 μB is produced by Zn/Cd doping AlN nanosheets, and the main component of the magnetic moment of the system is contributed by the partially filled 2p states of the N atoms around the dopant. In particular, when Zn/Cd substituting Al atoms, the magnetic coupling is found to be ferromagnetic. We attribute the hole-mediated p-d interaction to the created ferromagnetic coupling. More importantly, the result of formation energy indicates that Al atom is more inclined to be replaced by Zn atom rather than Cd. This finding is beneficial to developing the spin electronic devices.

Key words: AlN nanosheets, ferromagnetism, first-principles doping

中图分类号:  (Ferrimagnetics)

  • 75.50.Gg
75.50.Pp (Magnetic semiconductors) 75.75.Lf (Electronic structure of magnetic nanoparticles)