Spin polarization properties of two-dimensional MoSeTe induced by transition-metal doping: first-principles calculations

Yuan Li, Bin Qiu, Xiuwen Zhao, Guichao Hu, Weiwei Yue, Xiaobo Yuan and Junfeng Ren ()
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Yuan Li: School of Physics and Electronics, Shandong Normal University
Bin Qiu: School of Physics and Electronics, Shandong Normal University
Xiuwen Zhao: School of Physics and Electronics, Shandong Normal University
Guichao Hu: School of Physics and Electronics, Shandong Normal University
Weiwei Yue: School of Physics and Electronics, Shandong Normal University
Xiaobo Yuan: School of Physics and Electronics, Shandong Normal University
Junfeng Ren: School of Physics and Electronics, Shandong Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 12, 1-6

Abstract: Abstract The electronic structure and spin polarization properties of transition-metal (TM) doped monolayer MoSeTe are studied by using the first-principles calculations based on density functional theory. The calculated results demonstrate that V, Mn, Fe, Co and Ni doped MoSeTe monolayer show spin polarization with large magnetic moments. There exist strong p-d hybridization between the doped TM atoms and MoSeTe, so new spin impurity states appear around the Fermi level after TM doping, which induces the spin polarization of the systems. The calculated density of states, spin density distributions as well as the charge transfer indicate that the spin polarization caused by Co dopant is the largest one. This work suggests that TM atom doped MoSeTe has considerable application prospects in the research field of electronics and spintronics. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-100286-1

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