Impact of alloying iron pyrite by ruthenium on its band gap values and its insight to photovoltaic performance

In pursuit of augmenting the band gap value of thin films composed of [Formula: see text] Pyrite, our study encompasses both theoretical and experimental investigations. Specifically, we sought to delve into the electronic and optical properties of [Formula: see text] alloyed with ruthenium, denoted as [Formula: see text] , where x varied across a range of values (x = 0.3966, 0.1586, 0.0496, 0.0347, 0.0106, and 0.00). Our theoretical analysis employed the Linear Muffin-Tin Orbital technique within the Atomic-Sphere approximation (LMTO-ASA) framework, focusing on the density of states. In parallel, our experimental samples were fabricated via a cost-effective and straightforward method involving the sulfuration of amorphous iron oxide thin films, which were deposited through spray pyrolysis of an aqueous solution containing FeCl3.6H2O onto heated glass substrates at 400 °C. This comprehensive investigation sheds light on the influence of alloying on the atomic structure and the optical characteristics of [Formula: see text] samples. Utilizing X-ray diffraction (XRD) and optical characterizations, we observed a notable widening of the band gap of [Formula: see text] , ranging from 0.90508 to 1.38 eV, when approximately 1.06% of the Fe atoms were replaced with ruthenium atoms (x = 0.0106 concentration of Ru). This finding holds significant implications for the potential applications of our samples in photovoltaic technologies.