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Structural, electronic and optical properties of In2O3: a density functional study

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Abstract

The density functional theory is approached for the study of structural, electronic and optical properties of an active material of Indium oxide (In2O3) which is used in a single layer organic light emitting diode. The structural analysis gives a small variation in the bond lengths of cubic, orthorhombic and in trigonal structures; there is s–p and p–p hybridizations, density of states explains optical metallic nature of cubic and orthorhombic structures and a semiconducting nature of trigonal structure. Charge density analysis explains highly ionic and partial covalent bonds between In–O atoms, and there is a high reflectance of incident photons in the range of 12–15 eV. There are broader optical absorption and optical conducting regions in cubic and orthorhombic structures; hence these are optically metallic conductors, no significant contribution made by trigonal structure.

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Acknowledgements

Authors are grateful and kind acknowledge to the management of Shri Shankaracharya Technical Campus-SSGI to avail computing facility in the research lab, and to helpful discussions with Prof. Ravindra Pandey (Michigan Technological University, USA). First three authors also kind acknowledge to the support of Bhilai Institute of Technology, Durg, and Govt. Engineering College, Bilaspur.

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Authors and Affiliations

  1. Department of Applied Physics, FET-SSGI, Shri Shankaracharya Technical Campus, Junwani, Bhilai, CG, India

    Mohan L. Verma & B. Keshav Rao

  2. Department of ET&T, Bhilai Institute of Technology, Durg, CG, India

    Omprakash Verma

  3. Department of ET&T, Government Engineering College, Bilaspur, CG, India

    M. R. Meshram

  4. Department of EEE, Bhilai Institute of Technology, Durg, CG, India

    A. K. Mishra

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  1. Omprakash Verma
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  3. A. K. Mishra
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  5. B. Keshav Rao
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Correspondence to B. Keshav Rao.

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Verma, O., Meshram, M.R., Mishra, A.K. et al. Structural, electronic and optical properties of In2O3: a density functional study. Opt Quant Electron 52, 255 (2020). https://doi.org/10.1007/s11082-020-02347-z

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