Functional thiols as repair and doping agents of defective MoS2 monolayers

Recent experimental and theoretical studies indicate that thiols (R-SH) can be used to repair sulfur vacancy defects in MoS2 monolayers (MLs). This density functional theory study investigates how the thiol repair mechanism process can be used to dope MoS2 MLs. Fluorinated thiols as well as amine-co...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2018-06, Vol.30 (23), p.235302-235302
Main Authors: Förster, Anja, Gemming, Sibylle, Seifert, Gotthard
Format: Article
Language:English
Subjects:
2D materials
defect repair
DFT
doping
monolayers
MoS
Online Access:Get full text
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Summary:Recent experimental and theoretical studies indicate that thiols (R-SH) can be used to repair sulfur vacancy defects in MoS2 monolayers (MLs). This density functional theory study investigates how the thiol repair mechanism process can be used to dope MoS2 MLs. Fluorinated thiols as well as amine-containing ones are used to p- and n-dope the MoS2 ML, respectively. It is shown that functional groups are only physisorbed on the repaired MoS2 surface. This explains the reversible doping with fluorinated thiols.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/aac0ad