Electronic Structure Study of Fe Substituted RuO2 Semiconductor

Authors

  • Selen Gunaydin Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkey
  • Veysel Alcan Department of Electronic Engineering, Faculty of Engineering, Tarsus University, Tarsus, Turkey
  • Mahmoud Mirzaei Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
  • Osman Murat Ozkendir Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkey & Department of Energy Systems Engineering, School of Graduate Programs, Tarsus University, Tarsus, Turkey

DOI:

https://doi.org/10.22034/lins2011007

Keywords:

Electrode , Oxides, Semiconductors, Absorption spectroscopy

Abstract

RuO2 (ruthenium oxide) material is a popular semiconductor used for a wide technological interest. The influence of Fe substitution on the Ru coordinations 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's 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.

References

Chang TY, Wang X, Evans DA, Robinson SL, Zheng JP. Tantalum oxide–ruthenium oxide hybrid (R) capacitors. J Power Source. 2002;110:138-143.

Mills A. Heterogeneous redox catalysts for oxygen and chlorine evolution. Chem Soc Rev. 1989;18:285-316.

Wyckoff RW. Crystal structures. John Wiley & Sons; 1965.

Ozkendir OM. Electronic structure analysis of USiO. Commun Theor Phys. 2010;53:903-906.

Bhaskar S, Dobal PS, Majumder SB, Katiyar RS. X-ray photoelectron spectroscopy and micro-Raman analysis of conductive RuO2 thin films. J Appl Phys. 2001;89:2987-2992.

Ankudinov AL, Rehr JJ. Relativistic calculations of spin-dependent x-ray-absorption spectra. Phys Rev B. 1997;56:1712-1715.

Ravel B, Newville MA. ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. J Synch Rad. 2005;12:537-541.

Momma K, Izumi F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Cryst. 2011;44:1272-1276.

Mirzaei M. Science and engineering in silico. Adv J Sci Eng. 2020;1:1-2.

Gunaydin S, Ozkendir OM. Synchrotron facilities for advanced scientific oriented research. Adv J Sci Eng. 2020;1:3-6.

Ozkendir OM. Electronic structure study of Sn-substituted InP semiconductor. Adv J Sci Eng. 2020;1:7-11.

Mirzaei M, Harismah K, Da'i M, Salarrezaei E, Roshandel Z. Screening efficacy of available HIV protease inhibitors on COVID-19 protease. J Mil Med. 2020;22:100-107.

Mirzaei M. Lab-in-Silico: an international journal. Lab-in-Silico. 2020;1:1-2.

Harismah K, Mirzaei M. In silico interactions of steviol with monoamine oxidase enzymes. Lab-in-Silico. 2020;1:3-6.

Arjangi A, Soleimanimehr H, Mirzaei M. Simulation of rock drilling process using smoothed-particle hydrodynamics method. Adv J Sci Eng. 2020;1:52-58.

Jahangir M, Iqbal ST, Shahid S, Siddiqui IA, Ulfat I. MATLAB simulation for teaching projectile motion. Adv J Sci Eng. 2020;1:59-61.

Faramarzi R, Falahati M, Mirzaei M. Interactions of fluorouracil by CNT and BNNT: DFT analyses. Adv J Sci Eng. 2020;1:62-66.

Mirzaei M. Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound. Int J Nano Dimens. 2013;3:175-179.

Harismah K, Mirzaei M, Moradi R. DFT studies of single lithium adsorption on coronene. Z Naturforsch A. 2018;73:685-691.

Harismah K, Ozkendir OM, Mirzaei M. Explorations of crystalline effects on 4-(benzyloxy) benzaldehyde properties. Z Naturforsch A. 2015;70:1013-1018.

Ozkendir OM, Cengiz E, Mirzaei M, Karahan IH, Özdemir R, Klysubun W. Electronic structure study of bimetallic Cu1-xZnx alloy. Mater Technol. 2018;33:193-197.

Published

2020-07-16

How to Cite

Gunaydin, S., Alcan, V. ., Mirzaei, M. ., & Ozkendir, O. M. (2020). Electronic Structure Study of Fe Substituted RuO2 Semiconductor. Lab-in-Silico, 1(1), 7-10. https://doi.org/10.22034/lins2011007

Issue

Section

Original Research Article