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dc.contributor.authorSaeed, Muhammad
dc.contributor.authorNoor, Zubaida
dc.contributor.authorAli, Roshan
dc.contributor.authorLaref, Amel
dc.contributor.authorAlthib, Hind M.
dc.contributor.authorFlemban, Tahani H.
dc.contributor.authorMurtaza, Ghulam
dc.date.accessioned2021-02-09T11:19:41Z
dc.date.available2021-02-09T11:19:41Z
dc.date.issued2021-02-06
dc.date.submitted2020-10-06
dc.identifier.citationSaeed, 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
dc.identifier.issn0363-907X
dc.identifier.issn1099-114X
dc.identifier.doi10.1002/er.6504
dc.identifier.urihttp://hdl.handle.net/10754/667291
dc.description.abstractSpinel 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.
dc.description.sponsorshipThis 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
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/10.1002/er.6504
dc.rightsArchived with thanks to International Journal of Energy Research
dc.titlePrediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentKing Abdullah University of Science and Technology (KAUST), KAUST Solar Centre (KSC) Thuwal Saudi Arabia
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalInternational Journal of Energy Research
dc.rights.embargodate2022-02-06
dc.eprint.versionPost-print
dc.contributor.institutionState Key Laboratory of Nuclear Resources and Environment East China University of Technology Nanchang China
dc.contributor.institutionCollege of Nuclear Science and Engineering, East China University of Technology Nanchang China
dc.contributor.institutionMaterials Modelling Lab, Department of Physics Islamia College Peshawar Pakistan
dc.contributor.institutionDepartment of Physics and Astronomy College of Science, King Saud University Riyadh Saudi Arabia
dc.contributor.institutionBasic and Applied Scientific Research Centre Imam Abdulrahman Bin Faisal University Dammam Saudi Arabia
dc.contributor.institutionDepartment of Physics College of Science, Imam Abdulrahman Bin Faisal University Dammam Saudi Arabia
dc.contributor.institutionDepartment of Mathematics & Natural sciences Prince Mohammad Bin Fahd University Alkhobar Saudi Arabia
kaust.personAli, Roshan
dc.date.accepted2021-01-17
dc.date.published-online2021-02-06
dc.date.published-print2021-05


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