Electronic structure study of tetragonal copper iron selenide CuFeSe₂

Electronic structure properties of ternary Heusler type CuFeSe2 were investigated by density functional theory (DFT) ab-initio calculations. To achieve a better sight in common conditions, calculations were also tested under varying temperatures. Electronic band calculations revealed a narrow semiconductor band configuration contrary to expectations, like the similar crystal structures reported in the literature. The band structure calculation results were confirmed by x-ray absorption (fine structure) spectroscopy (XA(F)S) calculations, which are performed at an ab-initio code FEFF 8.20. A stable material that resists heat change in its surroundings has been analyzed through absorption spectroscopy calculations, making it a heat-proof material that can be used at room temperature. Besides, the determined decay in scattering intensity data has given clues about the low thermoelectric properties applicable around room temperatures (similar to 300 K). The results of the study supported and agreed with previous studies in the literature.