Chemical and Electronic Repair Mechanism of Sulfur Defects in MoS${}_2$ Monolayers

Abstract

Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS${}_2$ monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and electronic function of substances that have been reported to reduce the adverse effect of sulfur vacancies in quenching photoluminescence and reducing electronic conductance. We find that thiol-group containing molecules adsorbed at vacancy sites may re-insert missing sulfur atoms. In presence of additional adsorbed sulfur atoms, thiols may form disulfides on the MoS${}_2$ surface to mitigate the adverse effect of defects.

This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in ACS Nano ©American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/articlesonrequest/AOR-4FSKK5nZgdxksJmTEje4

References in corpus (2)

• Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
• Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering

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• The bright side of defects in MoS${}_2$ and WS${}_2$ and a generalizable chemical treatment protocol for defect passivation
• Defect Engineering of Two-dimensional Molybdenum Disulfide
• Ultrafast Multi-Shot Ablation and Defect Generation in Monolayer Transition Metal Dichalcogenides
• Super-resolved optical mapping of reactive sulfur-vacancy in 2D transition metal dichalcogenides