A density functional study of structural,electronic and optical properties of titanium dioxide: Characterization of rutile,anatase and brookite polymorphs |
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| Affiliation: | 1. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia;2. Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, UTM Skudai, Johor Darul Ta׳zim 81310, Malaysia;1. Departamento de Química, Universidad de Las Palmas de Gran Canaria, Campus de Tafira, Gran Canaria E-35017, Spain;2. Departamento de Química Física, Facultad de Química, Universidad de Sevilla, Sevilla E-41012, Spain;3. INAEL Electrical Systems, Jarama 5, Toledo 45007, Spain;1. Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi''an 710069, PR China;2. Department of Digital Information Technology, Shaanxi Youth Vocational College, Xi''an 710068, PR China;3. Department of Physics, Northwest University, Xi''an 710069, PR China;4. Department of Physics and Materials Science, City University of Hong Kong, Hong Kong;1. Surface and Nanoscience Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, HBNI, Kalpakkam 603 102, India;2. Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085, India;3. Catalysis Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pune 411 008, India;1. Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Malaysia;2. Department of Industrial Ceramics, Faculty of Art & Design, Universiti Teknologi MARA, 40450 Shah Alam, Malaysia;3. Faculty of Defence Science & Technology, Universiti Pertahanan Nasional Malaysia, 57000 Kuala Lumpur, Malaysia;4. Ionic Materials & Devices Research Laboratory (iMADE), Institute of Science, Universiti Teknologi MARA, 40450 Shah Alam, Malaysia |
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| Abstract: | Study of fundamental physical properties of titanium dioxide (TiO2) is crucial to determine its potential for different applications, such as study of electronic band gap energy is essential to exploit it for optoelectronics and solar cell technology. We present here investigations pertaining to structural, electronic and optical properties of rutile, anatase and brookite polymorphs of TiO2 by employing state of the art full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW+lo) approach realized in WIEN2k package and framed within density functional theory (DFT). To incorporate exchange correlation(XC) energy functional/potential part into total energy, these calculations were carried out at the level of PW–LDA, PBE–GGA, WC–GGA, EV–GGA, and mBJ–GGA which are exploited as the manipulated variables in this work. From our computations, the obtained structural parameters results were found to be consistent with the available experimental results. The analysis of electronic band gap structure calculations point to TiO2 as a semiconducting material in all three phases, whereas band gap character around Fermi level was found to be indirect for anatase, and direct for rutile and brookite phases. Density of state (DOS) profiles showed a substantial degree of hybridation between O 2p and Ti 3d in conduction and valence band regions, illustrating a strong interaction between Ti and O atoms in TiO2 compund. In addition, our investigations of the optical properties also endorse the interband transitions from O 2p in valence band to Ti 3d in conduction band. |
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| Keywords: | WIEN2k DFT Exchange correlation functional TCO |
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