Effect of strain on the electronic and optical properties of (non-)metal adsorbed NbS2 monolayer

Abstract

Abstract This paper investigated the performance changes brought about by the adsorption of metal and non-metal atoms on monolayer NbS2. First-principles found that the adsorption of non-metallic atoms on the monolayer NbS2 significantly changed the surface structure, with non-metallic atoms other than F intercalated into the upper S atoms. Among them, the F atom adsorption modification system changed the metallic properties of NbS2 and tended to transform into a semiconductor. Fe and Co atoms effectively change the real part of the dielectric constant, transforming NbS2 into a metamaterial. The adsorption of noble metal atoms can improve the activity of the material. Furthermore, F(Fe, Co) atoms can induce p(n)-type doping by adjusting strain. N adsorption expands the system’s electromagnetic wave absorption range and improves the material’s electrical conductivity. O and Pt adsorption significantly enhanced the polarizability and photoresponse of the material, resulting in enhanced photocatalytic activity.