中国物理B ›› 2017, Vol. 26 ›› Issue (5): 56301-056301.doi: 10.1088/1674-1056/26/5/056301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

Rafique Muhammad, Yong Shuai(帅永), He-Ping Tan, Hassan Muhammad   

  1. 1 School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
    2 Mehran University of Engineering and Technology, S.Z.A.B, Campus Khairpur Mir's, Sindh, Pakistan
  • 收稿日期:2016-12-30 修回日期:2017-02-13 出版日期:2017-05-05 发布日期:2017-05-05
  • 通讯作者: Yong Shuai E-mail:shuaiyong@hit.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 51522601 and 51421063) and the Program for New Century Excellent Talents in University, China (Grant No. NCET-13-0173).

Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

Rafique Muhammad1,2, Yong Shuai(帅永)1, He-Ping Tan1, Hassan Muhammad1   

  1. 1 School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
    2 Mehran University of Engineering and Technology, S.Z.A.B, Campus Khairpur Mir's, Sindh, Pakistan
  • Received:2016-12-30 Revised:2017-02-13 Online:2017-05-05 Published:2017-05-05
  • Contact: Yong Shuai E-mail:shuaiyong@hit.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 51522601 and 51421063) and the Program for New Century Excellent Talents in University, China (Grant No. NCET-13-0173).

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摘要：

Structural, electronic, and magnetic behaviors of 5d transition metal (TM) atom substituted divacancy (DV) graphene are investigated using first-principles calculations. Different 5d TM atoms (Hf, Ta, W, Re, Os, Ir, and Pt) are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments, respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 eV in their spin up channel with 1.5 μB magnetic moment. Through density of states (DOS) analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.

关键词: first-principles, grapheme, magnetic moment, doping

Abstract:

Structural, electronic, and magnetic behaviors of 5d transition metal (TM) atom substituted divacancy (DV) graphene are investigated using first-principles calculations. Different 5d TM atoms (Hf, Ta, W, Re, Os, Ir, and Pt) are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments, respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 eV in their spin up channel with 1.5 μB magnetic moment. Through density of states (DOS) analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.

Key words: first-principles, grapheme, magnetic moment, doping

中图分类号:  (First-principles theory)

  • 63.20.dk
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.22.Pr (Electronic structure of graphene) 71.20.-b (Electron density of states and band structure of crystalline solids)