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Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers
Förster, A.; Gemming, S.; Seifert, G.; Tománek, D.
Using ab initio density functional theory cal- culations, we characterize changes in the elec- tronic structure of MoS2 monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and elec- tronic function of substances that have been reported to reduce the adverse effect of sul- fur 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. And in the presence of sulfur adatoms, thiols may form disulfides on the MoS2 surface to mitigate the adverse effect of defects.
Keywords: 2D materials; TMD; defects; density-functional; transition metal dichalcogenide; nanoelectronics; catalysis
ACS Nano 11(2017)10, 9989-9996
Cited 66 times in Scopus
- Final Draft PDF 1,8 MB Secondary publication
- Fulltext from dx.doi.org