Abstract
Abstract We investigate electronic and magnetic properties of pristine and Mn-doped MoS 2 monolayer with vacancy defects using the first-principles methods based on density functional theory. The results show that intrinsic two-Molybdenum vacancy ( V 2Mo ) and 1Mo+2S vacancy ( V 1Mo+2S ) can induce to total spin magnetic moment of 0.430 μ B and 1.076 μ B , respectively. One and two sulfurs vacancy show spin magnetic moment of 1.037 μ B and 1.146 μ B in Mn-doped MoS 2 monolayer. Total magnetic moment can be increased with the increasing of sulfur vacancy defects in Mn-doped MoS 2 monolayer. Several of the Mo atoms in the immediate vicinity of the Mn atom display antiferromagnetism in Mn-doped MoS 2 with sulfur vacancy defects. This finding is important for the achievement of spin devices on MoS 2 nanostructures.
Published Version
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