First principle study of the interactions between the intrinsic defects of ZnO and the dopants for obtaining p-type ZnO

Abstract

The present study is a theoretical work of the effect of carbon and silicon co-doping on the optoelectronic properties of ZnO, by generalized gradient approximation (GGA) using the Perdew Burke Ernzerhof functional correlations (PBE) exchange. The results confirmed that O atoms act as a preferential doping site in the crystal lattice. By introducing carbon atoms, the optoelectronic properties of ZnO change and we show a better absorption of visible light compared to other dopants. The co-insertion of C and Si atoms in ZnO matrix, leads to a smaller refractive index and the absorption coefficient increases. Furthermore, C and Si codoping changes the band gap, the dielectric function and the loss energy. We also report in this paper the achieved results in the effect of co-doping with native defects points on electronic properties of ZnO