Electronic Structure Study of Fe Substituted RuO2 Semiconductor
DOI:
https://doi.org/10.22034/labinsilico20011007Keywords:
Electrode, Oxides, Semiconductors, Absorption spectroscopyAbstract
RuO2 (ruthenium oxide) material is a popular semiconductor used for a wide technological interest. The influence of Fe substitution on the Ru coordination in the RuO2 material has probed by the x-ray absorption (XAFS) calculations. Calculations were performed for Ru K-edge absorption spectroscopy in the RuO2 material. To study the influence of Fe atoms on the electronic structure of the Ru atoms, parent RuO2 material calculation has been used as reference material during the analysis. In the RuO2 material, the analyses have shown that unoccupied 5s levels of the Ru atoms were hybridized with 2p levels of the oxygen and 3d levels of the iron atoms to build up molecular bands. The electronic bandgap of the RuO2 semiconductor was determined as 0.32 eV.
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