Repairing sulfur vacancies in the MoS2 monolayer by using CO, NO and NO2 molecules

The repairing process of the MoS₂ monolayer containing single S vacancies has been theoretically investigated by using CO, NO and NO₂ molecules. The results show that repairing the S vacancy with CO, NO and NO₂ molecules can be used to realize the C, N and O-doped MoS₂ monolayers, respectively.