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A Density Functional Theory-Based Study of Electronic and Optical Properties of Anatase Titanium Dioxide

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Advances in Communication, Devices and Networking

Part of the book series: Lecture Notes in Electrical Engineering ((LNEE,volume 462))

Abstract

This paper presents an analysis of structural, electronic, and optical properties of pristine anatase titanium dioxide (TiO2) using orthogonalized linear combinations of atomic orbitals (OLCAO) basis set under the framework of density functional theory (DFT). The lattice constants such as a and c, band diagram, density of states (DOS) have also been studied. The band gap shows indirect nature around the fermi level in anatase TiO2. Density of states shows a contribution of Ti3d and O2p orbitals in conduction and valence band regions. From the analysis of optical properties, it is seen that the anatase TiO2 supports the interband indirect transition from O2p in valence region to Ti3d in the conduction region. All the optical properties are discussed in detail under the energy range of 0–16 eV. Further, we have compared the results with previous works as well as with the experimental results. We found that DFT-based simulation results are approximation to the experimental results.

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Authors and Affiliations

  1. Department of Electrical Engineering, NIT Silchar, Silchar, India

    Debashish Dash & Saurabh Chaudhury

  2. Department of ECE, NIT Silchar, Silchar, India

    Susanta Kumar Tripathy

Authors
  1. Debashish Dash
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  2. Saurabh Chaudhury
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  3. Susanta Kumar Tripathy
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Correspondence to Debashish Dash .

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Editors and Affiliations

  1. Department of Electronics and Communication Engineering, Sikkim Manipal Institute of Technology, Majitar, Rangpo, Sikkim, India

    Rabindranath Bera

  2. Department of Electronics and Telecommunication Engineering, Jadavpur University, Kolkata, West Bengal, India

    Subir Kumar Sarkar

  3. Department of Electronics and Communication Engineering, Sikkim Manipal Institute of Technology, Majitar, Rangpo, Sikkim, India

    Swastika Chakraborty

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Dash, D., Chaudhury, S., Tripathy, S.K. (2018). A Density Functional Theory-Based Study of Electronic and Optical Properties of Anatase Titanium Dioxide. In: Bera, R., Sarkar, S., Chakraborty, S. (eds) Advances in Communication, Devices and Networking. Lecture Notes in Electrical Engineering, vol 462. Springer, Singapore. https://doi.org/10.1007/978-981-10-7901-6_8

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  • DOI: https://doi.org/10.1007/978-981-10-7901-6_8

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  • Publisher Name: Springer, Singapore

  • Print ISBN: 978-981-10-7900-9

  • Online ISBN: 978-981-10-7901-6

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