title: Ferromagnetism in Transitional Metal-Doped MoS2 Monolayer.
abstract: Manipulating electronic and magnetic properties of two-dimensional (2D) transitional-metal dichalcogenides (TMDs) MX2 by doping has raised a lot of attention recently. By performing the first-principles calculations, we have investigated the structural, electronic, and magnetic properties of transitional metal (TM)-doped MoS2 at low and high impurity concentrations. Our calculation result indicates that the five elements of V-, Mn-, Fe-, Co-, and Cu-doped monolayer MoS2 at low impurity concentration all give rise to the good diluted magnetic semiconductors. By studying various configurations with different TM-TM separations, we found that the impurity atoms prefer to stay together in the nearest neighboring (NN) configuration, in which the doped TM atoms are FM coupling except for Fe doping at 12 % concentration. For V, Mn, and Fe doping, the total magnetic moment is smaller than the local magnetic moment of the dopants because the induced spins on the nearby host atoms are antiparallel to that of the doped atoms. In contrast, Co and Cu doping both give the higher total magnetic moment. Especially, Cu doping induces strong ferromagnetism relative to the local spins. However, the atomic structures of Co- and Cu-doped MoS2 deviate from the original prismatic configuration, and the magnetic moments of the doped systems decrease at 12 % impurity concentration although both elements give higher magnetic moments at 8 % impurity concentration. Our calculations indicate that V and Mn are promising candidates for engineering and manipulating the magnetism of the 2D TMDs.
authors.affiliation: State Key Laboratory of Solidification Processing, School of Material Science and Engineering, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi, 710072, China. xlfan@nwpu.edu.cn.|Beijing Computational Science Research Center, Beijing, 100094, China. xlfan@nwpu.edu.cn.
authors.forename: Xiao-Li
authors.identifier: http://orcid.org/0000-0002-5291-0706
authors.initials: XL
authors.lastname: Fan
authors.affiliation: State Key Laboratory of Solidification Processing, School of Material Science and Engineering, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi, 710072, China.
authors.forename: Yu-Rong
authors.initials: YR
authors.lastname: An
authors.affiliation: State Key Laboratory of Solidification Processing, School of Material Science and Engineering, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi, 710072, China.
authors.forename: Wen-Jun
authors.initials: WJ
authors.lastname: Guo
keywords: Doping; First-principles calculations; Magnetic interaction; MoS2; Transitional metal