中国物理B ›› 2016, Vol. 25 ›› Issue (9): 97305-097305.doi: 10.1088/1674-1056/25/9/097305

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

Structural, electronic, and magnetic properties of transition-metal atom adsorbed two-dimensional GaAs nanosheet

Jia Luo(罗佳), Gang Xiang(向钢), Tian Yu(余天), Mu Lan(兰木), Xi Zhang(张析)   

  1. 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
    2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China
  • 收稿日期:2016-02-23 修回日期:2016-04-13 出版日期:2016-09-05 发布日期:2016-09-05
  • 通讯作者: Gang Xiang, Xi Zhang E-mail:gxiang@scu.edu.cn;xizhang@scu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11174212).

Structural, electronic, and magnetic properties of transition-metal atom adsorbed two-dimensional GaAs nanosheet

Jia Luo(罗佳), Gang Xiang(向钢), Tian Yu(余天), Mu Lan(兰木), Xi Zhang(张析)   

  1. 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
    2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China
  • Received:2016-02-23 Revised:2016-04-13 Online:2016-09-05 Published:2016-09-05
  • Contact: Gang Xiang, Xi Zhang E-mail:gxiang@scu.edu.cn;xizhang@scu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11174212).

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摘要： By using first-principles calculations within the framework of density functional theory, the electronic and magnetic properties of 3d transitional metal (TM) atoms (from Sc to Zn) adsorbed monolayer GaAs nanosheets (GaAsNSs) are systematically investigated. Upon TM atom adsorption, GaAsNS, which is a nonmagnetic semiconductor, can be tuned into a magnetic semiconductor (Sc, V, and Fe adsorption), a half-metal (Mn adsorption), or a metal (Co and Cu adsorption). Our calculations show that the strong p-d hybridization between the 3d orbit of TM atoms and the 4p orbit of neighboring As atoms is responsible for the formation of chemical bonds and the origin of magnetism in the GaAsNSs with Sc, V, and Fe adsorption. However, the Mn 3d orbit with more unpaired electrons hybridizes not only with the As 4p orbit but also with the Ga 4p orbit, resulting in a stronger exchange interaction. Our results may be useful for electronic and magnetic applications of GaAsNS-based materials.

关键词: GaAs nanosheet, adsorption, transition-metal atom, magnetic properties

Abstract: By using first-principles calculations within the framework of density functional theory, the electronic and magnetic properties of 3d transitional metal (TM) atoms (from Sc to Zn) adsorbed monolayer GaAs nanosheets (GaAsNSs) are systematically investigated. Upon TM atom adsorption, GaAsNS, which is a nonmagnetic semiconductor, can be tuned into a magnetic semiconductor (Sc, V, and Fe adsorption), a half-metal (Mn adsorption), or a metal (Co and Cu adsorption). Our calculations show that the strong p-d hybridization between the 3d orbit of TM atoms and the 4p orbit of neighboring As atoms is responsible for the formation of chemical bonds and the origin of magnetism in the GaAsNSs with Sc, V, and Fe adsorption. However, the Mn 3d orbit with more unpaired electrons hybridizes not only with the As 4p orbit but also with the Ga 4p orbit, resulting in a stronger exchange interaction. Our results may be useful for electronic and magnetic applications of GaAsNS-based materials.

Key words: GaAs nanosheet, adsorption, transition-metal atom, magnetic properties

中图分类号:  (Electronic structure of nanoscale materials and related systems)

  • 73.22.-f
75.75.-c (Magnetic properties of nanostructures) 73.61.Ey (III-V semiconductors)