Pyrite has become the focus of many researchers in thin-film photovoltaics because it has some possibilities in photovoltaics. In this manuscript, we present an experimental and a theoretical study of the electronic structure of pyrite alloyed with a small concentration of 1.19% of ruthenium () by using the Linear Muffin-Tin Orbital Method in the Atomic-Sphere approximation (LMTO-ASA) calculations and the density of states. We observed that the bandgap of increases from to when we replace of the atoms with ruthenium atoms . We prove that this low concentration of Ru saved the gap states and the electronic and optical properties of pyrite. Our calculated electronic bandgap is and direct. Our results confirm that the symmetric operation of the space saves electronic structure of iron pyrite when alloyed with ruthenium.
24 June 2025 in Journal of Solid State Electrochemistry