Regular Article

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

¹ School of Physics and Electronics, Shandong Normal University, Jinan 250014, P.R. China
² Shandong Provincial Engineering and Technical Center of Light Manipulations & Institute of Materials and Clean Energy, Shandong Normal University, Jinan 250014, P.R. China

^a e-mail: renjf@sdnu.edu.cn

Received: 30 May 2019
Received in final form: 26 August 2019
Published online: 4 December 2019

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.