Study of the electronic structure and absorption spectrum of Co and H doped ZnO by first-principles

Abstract

The redshift and blueshift of the absorption spectrum of Co-doped ZnO have been reported experimentally. The effects on the bandgap and absorption spectrum of Co doping and interstitial H coexisting in ZnO have not been fully elucidated. The electronic structures and absorption spectra of Co-doped ZnO, interstitial Co-doped ZnO, and supercell model with four different spacings of substitutional Co and interstitial H co-doped ZnO systems were calculated using first-principle analysis. Results indicated that the multibody effect of the doped systems is greater than Burstein–Moss effect. The bandgap of the doped systems is narrowed, and the absorption spectra are significant and presented in order as follows: ZnO < Zn0.9722Co0.0278O < Zn0.9583Co0.0417O < Zn0.9583Co0.0417Hi0.0417O < Zn0.9583Coi0.0417O.