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Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications
Author(s) -
Saeed Muhammad,
Noor Zubaida,
Ali Roshan,
Laref Amel,
Althib Hind M.,
Flemban Tahani H.,
Murtaza Ghulam
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6504
Subject(s) - spinel , absorption (acoustics) , materials science , band gap , scandium , phase (matter) , chemistry , optoelectronics , metallurgy , organic chemistry , composite material
Summary 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 (X 2 ZnZ 4 (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 Sc 2 ZnSe 4 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.