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Using DFT calculations, we investigate the effects of the type, location, anddensity of point defects in monolayer MoS2 on electronic structures andSchottky barrier heights (SBH) of Au/MoS2 heterojunction. Three types of pointdefects in monolayer MoS2, that is, S monovacancy, S divacancy and MoS (Mosubstitution at S site) antisite defects, are considered. The followingfindings are revealed: (1) The SBH for the monolayer MoS2 with defects isuniversally higher than that for its defect-free counterpart. (2) S divacancyand MoS antisite defects increase the SBH to a larger extent than Smonovacancy. (3) A defect located in the inner sublayer of MoS2, which isadjacent to Au substrate, increases the SBH to a larger extent than that in theouter sublayer of MoS2. (4) An increase in defect density increases the SBH.These findings indicate a large variation of SBH with the defect type,location, and concentration. We also compare our results with previouslyexperimentally measured SBH for Au/MoS2 contact and postulate possible reasonsfor the large differences among existing experimental measurements and betweenexperimental measurements and theoretical predictions. The findings andinsights revealed here may provide practice guidelines for modulation andoptimization of SBH in Au/MoS2 and similar heterojunctions via defectengineering.

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 hetero-junction: A first-principles study