Ab initio study of magnetism in nonmagnetic metal substituted monolayer MoS2

作者：Hu, Ai-Ming; Wang, Ling-ling^*; Meng, Bo; Xiao, Wen-Zhi

来源：Solid State Communications, 2015, 220: 67-71.

DOI：10.1016/j.ssc.2015.07.011

• Electronic structure
• Magnetic property
• Half-metal
• MoS2 monolayer

Based on density functional theory, the electronic structures and magnetic properties have been studied in MoS2 monolayer via substitutional doping of nonmagnetic elements (IA, IIA, and IIIA elements). The magnetic moment of those doped systems origins form the interplay between the crystal-field of MoS2 matrix and localized Mo 4d states. On the whole, these doped MoS2 monolayers exhibit a half-metal -> spin gapless (or narrow gap) semiconductor -> ferromagnetic semiconductor transition as the dopants change from IA to IIIA groups. Electron and hole doping by a potential gate can realize a transition from ferromagnetic semiconductor to half metal. In important, the spin-polarization direction is switchable depending on the doped carrier's type.

• 出版日期2015-10
• 单位凯里学院; 湖南大学; 湖南工程学院