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Effect of Nitrogen Doping on Optoelectronic Properties of TiO2 Anatase Model for Solar Hydrogen Production: A DFT + U Approach

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Proceedings of the 1st International Conference of New Energy

Part of the book series: Springer Proceedings in Energy ((SPE))

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Abstract

To deal with the energy crisis and environmental challenges, solar hydrogen generation via photocatalytic water-splitting technique is clean and green energy technology. Titanium dioxide (TiO2) plays a significant role as a photocatalyst to absorb solar energy for photocatalytic H2 production. However, the development of TiO2 as an efficient photocatalyst is always a challenging task due to its wide bandgap (TiO2 anatase ~3.2 eV) and meager visible light absorption. Herein, this work presents the computationally designed nitrogen (N)-doped TiO2 anatase models simulated via periodic density functional theory (DFT) calculations over large supercells. Hubbard’s modified DFT calculations were adopted through Perdew–Burke–Ernzerhof supported generalized gradient approximation (GGA + PBE + U) functional to simulate the optoelectronic properties of the designed models. The results reveal that N-doped TiO2 anatase model exhibits a substantial bandgap reduction up to 2.34 eV as endorsed by the electronic structure analysis. The bandgap reduction commences from the provision of N 2p states to the O 2p and Ti 3d states of TiO2 in VB region and their presence as induced mid-gap states in the bandgap. The reduction in bandgap energy of the TiO2 significantly boosts the visible light absorption under solar irradiation. Thus overall, the N-doping could be a promising non-metal doping approach for TiO2 anatase photocatalyst for the solar H2 production process.

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Acknowledgements

The authors acknowledge Grant # FRGS/1/2019/STG07/UTP/01/1, via Fundamental Research Grant Scheme (FRGS), and Universiti Teknologi PETRONAS (UTP) for financial assistance and lab facilities.

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Authors and Affiliations

  1. Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia

    Farman Ullah & Beh Hoe Guan

  2. Centre of Innovative Nanostructure and Nanodevices (COINN), Institute of Autonomous System, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia

    Farman Ullah, Siti Nur Azella Zaine & Mohamed Shuaib Mohamed Saheed

  3. Department of Physics, University of Science and Technology, Bannu, 28100, Khyber Pakhtunkhwa, Pakistan

    Farman Ullah

  4. Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar, Malaysia

    Siti Nur Azella Zaine

  5. State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai, 200240, PR China

    Usman Ghani

  6. Department of Mechanical Engineering, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia

    Mohamed Shuaib Mohamed Saheed

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  1. Farman Ullah
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  2. Beh Hoe Guan
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  5. Mohamed Shuaib Mohamed Saheed
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Correspondence to Mohamed Shuaib Mohamed Saheed .

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Editors and Affiliations

  1. Universiti Teknologi PETRONAS, Perak, Malaysia

    Mahmod Bin Othman

  2. Software Engineering Programme, Faculty of Computing and Informatics, Universiti Malaysia Sabah, Kota Kinabalu, Malaysia

    Samsul Ariffin Abdul Karim

  3. Universiti Teknologi PETRONAS, Perak, Malaysia

    Cecilia Devi Wilfred

  4. Universiti Teknologi PETRONAS, Perak, Malaysia

    Kean Chuan Lee

  5. Universiti Teknologi PETRONAS, Perak, Malaysia

    Rajalingam Sokkalingam

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Ullah, F., Guan, B.H., Zaine, S.N.A., Ghani, U., Saheed, M.S.M. (2023). Effect of Nitrogen Doping on Optoelectronic Properties of TiO2 Anatase Model for Solar Hydrogen Production: A DFT + U Approach. In: Othman, M.B., Abdul Karim, S.A., Wilfred, C.D., Lee, K.C., Sokkalingam, R. (eds) Proceedings of the 1st International Conference of New Energy . Springer Proceedings in Energy. Springer, Singapore. https://doi.org/10.1007/978-981-99-0859-2_8

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  • DOI: https://doi.org/10.1007/978-981-99-0859-2_8

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  • Publisher Name: Springer, Singapore

  • Print ISBN: 978-981-99-0858-5

  • Online ISBN: 978-981-99-0859-2

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