Impact of zinc structural on the photovoltaic Properties of iron Pyrite

[Formula: see text] 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 [Formula: see text] pyrite to [Formula: see text] by theoretical calculation and to [Formula: see text] using experimental method, by just adding a very small amount of Zinc [Formula: see text] 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.