The magnetism of intrinsic structural defects in monolayer MoTe2

Abstract

Monolayer MoTe2 exhibits excellent electronic properties which can be widely utilized in opto- and nanoelectronic fields. Intrinsic defects are commonly formed in MoTe2 growth, which would significantly influence the nature of the material. We systematically studied the electronic and magnetic properties of intrinsic defects including point defects and boundaries in monolayer MoTe2 by means of first-principles calculations based on density functional theory (DFT). Results show that the defective structures could effectually induce magnetic moment with the exception of VTe, VTe2, VMoTe3, VMoTe6 as well as the 4|4a boundary. Briefly speaking, boundary defects are easier to induce magnetic generation than point defects. Additionally, the electronic structures of the defective structures were systematically analyzed to understand the origin of the observed magnetism. Moreover, different application foreground could be anticipated through the modulation of defect structures, for instance, 4|4b and 8|8b boundaries can form a metallic interface as well as the 6|6a structure can form spin gapless semiconductor(SGS), respectively. Our calculated results suggest that intrinsic structural defects in monolayer MoTe2 could open a new platform to extend the application in spintronics and electronics.