Influence of temperature dependence and Li substitution on the electronic structure of delafossite CuFeO2 and CuFeS2 semiconductors
[ X ]
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Sci Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
Delafossite, Transition metals, Oxides, Magnetic semiconductors, Absorption spectroscopy
Kaynak
Materialia
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
15
