Ozkendir, O. M.2025-03-172025-03-1720212589-1529https://doi.org/10.1016/j.mtla.2020.100965https://hdl.handle.net/20.500.13099/2003The electronic structure properties of the delafossite CuFeO2 and Chalcopyrite CuFeS2 semiconductors were stud-ied by XAFS technique theoretically. Calculations were performed with the XAFS code FEFF 8.20 under increasing temperature conditions for 300 K, 350 K, 450 K, 500 K, and for 20% Li substitution at room temperature. High stability in the electronic structure of both materials addressed was observed as a result of the hybridized states built with the contribution of the overlapped outer shell electrons and levels of the neighboring atoms, i.e., Cu, Fe, O or S. The hybridized levels were determined as supporting the stability of the molecular bands via rich quantum symmetries. For the second step of the studies, 20% Li substitution in copper coordination was pro-cessed to probe the response of the materials to substitution mechanisms. In the CuFeO2 semiconductors, 0.5 eV shift was observed with the Li substitution at the Fe K-edge absorption spectra which caused a loose in the Li-O bonds as a result of the weaker electronegativity which increased the strength of the Fe-O bonds.eninfo:eu-repo/semantics/closedAccessDelafossiteTransition metalsOxidesMagnetic semiconductorsAbsorption spectroscopyArticle10.1016/j.mtla.2020.10096515N/AWOS:0006362810000082-s2.0-85097347576Q2