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OSMAN MURAT OZKENDIR1,*
- Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkey
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 (~300 K). The results of the study supported and agreed with previous studies in the literature..
Transition metals, Absorption spectroscopy, Selenides, Thermoelectric materials.
Submitted at: Jan. 20, 2023
Accepted at: Oct. 6, 2023
OSMAN MURAT OZKENDIR, Electronic structure study of tetragonal copper iron selenide CuFeSe2, Journal of Optoelectronics and Advanced Materials Vol. 25, Iss. 9-10, pp. 453-458 (2023)
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