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 ${\rm{Zn}}{{\rm{S}}}_{2}$ pyrite, which helps us in the study of crystal p-type ${\rm{Zn}}{{\rm{S}}}_{2}$ pyrite and its impact in organic photovoltaic cells. Our work has two approaches one theorical where we find the band structure of ${\rm{p}}-$ type ${\rm{Zn}}{{\rm{S}}}_{2}$ 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.

Keywords

• transition metal
• semiconductor
• crystal growth
• band gap
• chemical vapor transport
• density functional theory