A new study of the optical and structural characterization properties of p-type ZnS₂ pyrite with an application in solar energy

Abstract In this manuscript, we study the grouping of bands and optical properties of p-type Zn S 2 pyrite, which helps us in the study of crystal p-type Zn S 2 pyrite and its impact in organic photovoltaic cells. Our work has two approaches one theorical where we find the band structure of p − type Zn S 2 by using linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA), the second approach is the experimental where we prepare the crystals by chemical vapor transport. The sample was examined by XRD and optical characterizations. Our results show that the p-type Zn S 2 pyrite is a direct semiconductor with optical gap about 1.610 eV and calculated gap about 1.550 eV . As an illustration of our finding, we present an application of our work to photovoltaic devices.