Sulfur doping effect on the electronic properties of zirconium dioxide ZrO2

Highlights: • The Opto-electronic properties of doped Zirconium dioxide ZrO2 have been studied. • The DFT study is applied under the Quantum Espresso package. • The band gap values have deduced and compared to experimental values. • The doping effect by sulfur is studied and discussed. In this paper, we use density functional theory (DFT) calculations under Quantum Espresso package to characterize the doping effect of sulfur substitution on Zirconium dioxide ZrO2. Through the density of states (DOS) and the band structure (BS) calculations, a direct band gap is found for the pure and doped studied ZrO2 system. The optoelectronic properties analysis shows that the doping with sulfur could considerably decrease the band gap of doped ZrO2 by the presence of an impurity state of sulfur 3p on the up spin of the valence band. The results of the ab-initio density functional theory investigations show that the substitution by sulfur dopants incorporated into the Zirconium dioxide ZrO2 drastically and affect the electronic structure of the studied material. Thus, the doped ZrO2 with sulfur impurities can improve interesting properties in photovoltaic applications. In fact, the doping of Zirconium dioxide ZrO2 with appropriate concentration values of sulfur leads to band gap values in the interval (1–2) eV.