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    Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

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    Type
    Article
    Authors
    Saeed, Muhammad
    Noor, Zubaida
    Ali, Roshan
    Laref, Amel cc
    Althib, Hind M.
    Flemban, Tahani H.
    Murtaza, Ghulam cc
    KAUST Department
    KAUST Solar Center (KSC)
    King Abdullah University of Science and Technology (KAUST), KAUST Solar Centre (KSC) Thuwal Saudi Arabia
    Physical Science and Engineering (PSE) Division
    Date
    2021-02-06
    Online Publication Date
    2021-02-06
    Print Publication Date
    2021-05
    Embargo End Date
    2022-02-06
    Submitted Date
    2020-10-06
    Permanent link to this record
    http://hdl.handle.net/10754/667291
    
    Metadata
    Show full item record
    Abstract
    Spinel materials have excellent properties for advance applications. These properties are largely depending on their accurate structure and composition. Here, in this study, we have used density functional theory calculations to study a few new and less explored spinel materials (X2ZnZ4 (X = Sc, Y; Z = S, Se)). Further, we have used modified Becke-Johnson exchange correlation potential for calculating the electronic and optical properties. All the spinel materials are found stable in the cubic phase with direct bandgap nature at Γ symmetry point. Band structures are found dispersive hence, we expect low effective masses and excellent transport properties. We have also calculated the absorption efficiencies of these spinel materials for soar cells applications. Scandium-based spinels, especially Sc2ZnSe4 are found with excellent absorption efficiencies. We expecting that this study will provide new candidates to the scientific community in the field of spinel materials.
    Citation
    Saeed, M., Noor, Z., Ali, R., Laref, A., Althib, H. M., Flemban, T. H., & Murtaza, G. (2021). Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications. International Journal of Energy Research. doi:10.1002/er.6504
    Sponsors
    This research project (for A. Laref) was supported by agrant from the “Research centre of the Female Scientificand Medical Colleges,”, Deanship of Scientific Research,King Saud University. Muhammad Saeed acknowledgesthe support of start-up funding from East China Univer-sity of Technology, Nanchang, Jiangxi Province
    Publisher
    Wiley
    Journal
    International Journal of Energy Research
    DOI
    10.1002/er.6504
    Additional Links
    https://onlinelibrary.wiley.com/doi/10.1002/er.6504
    ae974a485f413a2113503eed53cd6c53
    10.1002/er.6504
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; KAUST Solar Center (KSC)

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