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

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 (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

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

“…A material that has the greatest value of ZT is suitable for the working of TE devices, such a highest value related to low k/τ, and higher σ/τ and S values [38]. The σ/τ is directly related to temperature and carrier concentration [39]. Initially, linear increasing behavior is observed with the rise of temperature for both spinels and the highest value of σ/τ for Nd 2 MgS 4 and Nd 2 MgSe 4 are 0.68 and 0.65 (Ω.m.s) -1 , correspondingly at 800 K (see Fig.…”

Study of electronic, mechanical, thermodynamic, optical, and thermoelectric properties of CdLa2X4 (X = S, Se, Te) chalcogenides for solar cells and energy applications

“…The Spinel chalcogenides of formula AB 2 X 4 (where A, & B are cations exist at tetrahedral and octahedral positions, and X is the anions) are massively used for solar cells [18,19]. In comparison to Silicon, the Spinel chalcogenides are low cost, more efficient, spontaneous charge-carrier partings, and can be easily manufactured through dye synthesis, and quantum dot processes [20][21][22]. The spinel sulphides are separate from the oxides due to replacement of sulphide ions with oxygen and exhibit semiconducting characteristics.…”