First principles calculations of electronic and optical properties in full-fluorinated ZnO nanosheet

In this study the structural, electronic and optical properties of pure and full-fluorinated ZnO nanosheets areinvestigated using density functional theory in the generalized gradient approximation(GGA). Specifically, dielectricfunction and loss- function for ZnO nanosheet and full-fluorinated ZnO nanosheet are calculated by consideringinterband transition for both parallel and perpendicular directions of electric field. Our calculated results show thattheband gap of full-fluorinated ZnO nanosheet increases which leads to semiconducting properties of ZnO nanosheet .Wehave also found that the values of static dielectric constant of nanosheet in (E||z) is smaller than full-fluorinated ZnOnanosheet, but in (E||x) case this value for full-fluorinated ZnO nanosheet is smaller than the ZnO nanosheet.

Keywords:

ZnO nanosheet , full-fluorinated ZnO nanosheet , density functional theory , electronic structure , optical property