Abstract
FeS2 pyrite is one of the most interesting photovoltaic materials with low-cost and natural abundance but with small band gap of 0.95 eV. In the present work, we show the feasibility of increases band gap was determined by Zinc alloying of Iron pyrite. We showed that we can increase the band gap of FeS2 pyrite to 1.15eV by theoretical calculation and to 1.16eV using experimental method, by just adding a very small amount of Zinc (1%). We prepared our samples by chemical vapor transport technic and we utilized the technic of linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA). The effect of Zinc alloyed Iron pyrite were examined by transmission electron micrograph TEM, XRD, Raman spectroscopy and optical characterization.