The magnetism of intrinsic structural defects in monolayer MoTe2

Abstract Monolayer MoTe 2 exhibits excellent electronic properties which can be widely utilized in opto- and nanoelectronic fields. Intrinsic defects are commonly formed in MoTe 2 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 MoTe 2 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 V Te , V Te2 , V MoTe3 , V MoTe6 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 MoTe 2 could open a new platform to extend the application in spintronics and electronics.