Chemical and Electronic Repair Mechanism of Sulfur Defects in MoS Monolayers
arXiv:1710.03191 · doi:10.1021/acsnano.7b04162
Abstract
Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS 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 surface to mitigate the adverse effect of defects.
arXiv commentThis 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
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