Electronic and optical properties of Mg0.11Zn0.89Oand ZnO monolayer: first principal study

Using the first principle calculation, we have studied the electric and optical properties of Mg-dopedZnOnanosheet. This study has performed by using density functional theory as implemented WIEN2K. We used thegeneralized gradient approximation for Exchange correlation energy functional. According to our study, Mg0.11Zn0.89Oband gap exhibits increasing compared with ZnO band gap. Static dielectric constant ε (ω = 0) of Mg0.11Zn0.89Odecreases in compared with ZnO while the optical absorption threshold increases in the parallel electric fieldpolarization. The dielectric tensors are derived within the random phase approximation (RPA). The dielectric function,absorption coefficient, extinction index, reflectivity and the refraction index of both nanostructures are calculated forboth parallel and perpendicular electric field polarizations.

کلیدواژه ها:

Band gap ، Dielectric function ، GGA ، ZnO nanosheet