IV. Conclusion
In this paper, we have illustrated and discussed the effect of sulfur
doping of the zirconium dioxide ZrO2. In fact, we have applied the
gradient generalized approximation GGA. This material dos not present
any magnetic behavior, since a perfect symmetry is present between up
and down density of states. Also, this pure material is a semiconductor
with a direct band gap value 3.1 eV. The used concentrations of sulfur
doping are: 5%, 9%, 14% and 18%. Such concentration values are below
the percolation threshold. Moreover, the doping with 5% of sulfur make
appear a band gap value of 2.3 eV. Such value is confirmed by the
band structure diagrams. The obtained band gap value of 2.3 eV, when
doping 5% of sulfur in this work is an agreement when doping ZrO2 with
experimental studies. We also deduce the band gap value 1.2 eV when
doping this material with 9% of sulfur.