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-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.