Abstract
In this paper, we use the density functional theory (DFT) calculations
under Quantum Espresso package to characterize the doping effect of
sulfur substituting on the Zirconium dioxide ZrO2. Through the density
of states and the band structure calculations, a direct band gap is
appearing for the pure and doped studied system. The electronic
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 3 p on the up spin of the valence band. The results of the
ab-initio density functional theory investigations show that the
substitutional sulfur dopants incorporated into the Zirconium dioxide
ZrO2 drastically and affect the electronic structure of the studied
material. 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. We recall that the band structure and density of states can
improve among others: the energy gap of this doped ZrO2 material. In
fact, we have started from 1.3 eV for the pure ZrO2 to reach 1.2 eV for
9% of sulfur doping. This last energy gap value is suitable for
photovoltaic application.