Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications
Type
ArticleAuthors
Saeed, MuhammadNoor, Zubaida
Ali, Roshan
Laref, Amel

Althib, Hind M.
Flemban, Tahani H.
Murtaza, Ghulam

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
2021-02-06Online Publication Date
2021-02-06Print Publication Date
2021-05Embargo End Date
2022-02-06Submitted Date
2020-10-06Permanent link to this record
http://hdl.handle.net/10754/667291
Metadata
Show full item recordAbstract
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.6504Sponsors
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 ProvincePublisher
WileyDOI
10.1002/er.6504Additional Links
https://onlinelibrary.wiley.com/doi/10.1002/er.6504ae974a485f413a2113503eed53cd6c53
10.1002/er.6504