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Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications

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Abstract

Context

Depletion of natural resources, responsible for energy production, is a serious concern for researchers to develop alternate energy resources or materials. Scientists have proposed various energy materials which are based on semiconductors and their underlying physics. Cerium oxide (CeO2) is a versatile energy material which receives much attention owing to excellent photocatalytic, photonic, thermal stability, and optoelectronic applications. Even though CeO2 exhibited remarkable physical properties, but yet, they can be enhanced upon suitable doping. Focus on current research is to dope group V elements into CeO2 in order to enhance its electronic and optical response. The density of states (DOS) and band gaps of proposed materials are calculated, and significant improvement is noted after applying TB-mbj method. Optical absorption spectra of V/Nb/Ta-doped CeO2 show blueshift and decrease in reflectivity along with the presence of magnetism illustrate potential uses of these materials in future UV optoelectronics, spintronics, sensing, and energy harvesting devices.

Methods

This research is based on computational work carried using Wien2k code where PBE-GGA approximation is used to approximate exchange and correlation potentials. Supercells of vanadium/niobium/tantalum-doped CeO2 are constructed, and spin-polarized density of states (DOS) along with optical constant are calculated. TB-mbj method is used to bring improvements in DOS and band gaps of proposed materials. Iterations are conducted using convergence criterion, and non-relativistic calculations are performed.

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Data availability

This study is based on computational data which has been computed from our own recourses with valid Wien2k code. The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Laboratory of Theoretical and Experimental Physics, Institute of Phyiscs (IoP), Bahauddin Zakariya University, Multan, 60800, Pakistan

    Imran Taj, M. Junaid Iqbal Khan, Hafiza Saima Batool, Javed Ahmad, Nauman Usmani & Asif Rasheed

  2. Department of Physics, Division of Science and Technology, University of Education, Lahore, 54770, Pakistan

    Masood Yousaf

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Contributions

M. Junaid Iqbal Khan and Imran Taj had original idea, supervised work, and performed investigation. They are responsible for data analysis and preparation. Hafiza Saima Batool and Masood Yousaf had edited and drafted manuscript along with graphical analysis. Javed Ahmad: graphical manifestation, rescaling of figures, Nauman Usmani: graphical manifestations, and analysis. Asif Rasheed had performed literature review, rescaling of figures, and graphical manifestation.

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Correspondence to M. Junaid Iqbal Khan.

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I, Imran Taj, agree for the research conducted on the subject and has played Corresponding author role in carrying out the research and preparation of manuscript.

I, Hafiza Saima Batool, agree for the research conducted on the subject and has played co-author role in carrying out the research and preparation of manuscript.

I, Javed Ahmad, agree for the research conducted on the subject and has played co-author role in carrying out the research and preparation of manuscript.

I, Masoof Yousaf, agree for the research conducted on the subject and has played co-author role in carrying out the research and preparation of manuscript.

I, Nauman Usmani, agree for the research conducted on the subject and has played co-author role in carrying out the research and preparation of manuscript.

I, Asif Rasheed, agree for the research conducted on the subject and has played co-author role in carrying out the research and preparation of manuscript.

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I, Javed Ahmad, agree to submit the manuscript to the Journal of Molecular Modeling.

I, Masoof Yousaf, agree to submit the manuscript to the Journal of Molecular Modeling.

I, Nauman Usmani, agree to submit the manuscript to the Journal of Molecular Modeling.

I, Asif Rasheed, agree to submit the manuscript to the Journal of Molecular Modeling.

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Taj, I., Khan, M.J.I., Batool, H.S. et al. Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications. J Mol Model 30, 159 (2024). https://doi.org/10.1007/s00894-024-05958-5

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