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As-grown transition metal dichalcogenides are usually chalcogen deficient and contain a high density of chalcogen vacancies,which are harmful to the electronic properties of the material.Based on the first-principles calculation,in this study the repairing of the S vacancy in the MoS2 monolayer has been investigated by using CO,NO and NO2 molecules.For CO and NO,the repairing process consists of the filling of the first molecule into the S vacancy and the removing of the extra O atom by the second molecule.However,for NO2,when the molecule is filled into the S vacancy,it is dissociated directly to form an O-doped MoS2 monolayer.After the repairing,the C,N and O-doped MoS2 monolayers can be obtained by the adsorption of CO,NO,and NO2 molecules,respectively.And especially,the electronic properties of the material can be significantly improved by the N and O doping.Furthermore,according to the calculated energy,the process of the S vacancy repairing with CO,NO and NO2 should be easily achieved at the room temperature.This study presents an promising strategy for repairing MoS2 nanosheets and improving electronic properties of the material,which may also apply to other transition metal dichalcogenides.