First-principles study of the surface reparation of ultrathin InSe with Se-atom vacancies by thiol chemistry

摘要： Utilizing first-principles calculations, the surface reparation of monolayer InSe with Se-atom vacancies by thiol chemistry was studied. The geometrical structures and electronic properties of monolayer InSe with Se-atom vacancies were evaluated before and after reparation by S atoms, benchmarked against defect-free case. The parameters of bond lengths, band gaps and carrier mobilities can be recovered to the standard of pristinely defect-free structure. Moreover, the interaction of S atom with complete part of monolayer InSe was also investigated. S atom cannot adsorb on the surface without Se-atom vacancies, while it can substitute Se atom or insert into the interior of monolayer InSe. And the insertion was able to induce a decrease by one order of magnitude. It was demonstrated that thiol chemistry was an effective method to repair Se-atom vacancies and maintain its oxidation resistance, while the insertion of S atom into the interior of monolayer InSe should be avoided.