The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS₂ heterojunction: a first-principles study.

ABSTRACT: Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS₂ on electronic structures and Schottky barrier heights (SBH) of Au/MoS₂ heterojunction. Three types of point defects in monolayer MoS₂, that is, S monovacancy, S divacancy and Mo_S (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS₂ with these defects is universally higher than that for its defect-free counterpart. (2) S divacancy and Mo_S antisite defects increase the SBH to a larger extent than S monovacancy. (3) A defect located in the inner sublayer of MoS₂, which is adjacent to Au substrate, increases the SBH to

SUBMITTER: Sorkin V 

PROVIDER: S-EPMC9606307 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature