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April 12, 2026

Strain‐Dependent Electronic, Optical, and Thermoelectric Properties of ZnX 2 Z 4 (X = Sc, Y; Z = S, Se) Spinel Compounds from First‐Principles Calculations

Key Points

The aim is to investigate how strain affects the electronic, optical, and thermoelectric properties of ZnX2Z4 spinel compounds using first-principles calculations.
Employed density functional theory (DFT) for calculations
Analyzed band structures to assess electronic properties
Examined optical properties in the visible to UV region
Evaluated thermoelectric characteristics including Seebeck coefficient
All compounds exhibit direct bandgaps at the Γ point
Tensile strain widens and compressive strain narrows bandgaps
High figure of merit up to 0.78 indicates effective waste heat conversion
Prominent optical structures suggest applicability in optoelectronic devices

Abstract

ABSTRACT This study employs density functional theory (DFT) to investigate the strain‐dependent electronic, optical, and thermoelectric properties of ZnX 2 Z 4 (X = Sc, Y; Z = S, Se) spinel compounds. The band structure analyses reveal that all compounds possess direct bandgaps at the Γ point, with tensile strain widening and compressive strain narrowing the gaps. The results are in excellent agreement with the recent works. Zn‐ d states occupy the semicore states, S/Se‐ p states occupy the valence band while Sc/Y‐d states occupy the condition bands. Prominent optical structures in the visible to UV region highlights the usefulness of these materials for the optoelectronic applications. Thermoelectric properties demonstrate temperature dependent and strain depended Seebeck coefficient, thermal and electrical conductivities, and figure of merit. High figure of merit upto 0.78 show their high waste heat conversion efficiency.

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Cite This Study

Rahman et al. (Wed,) studied this question.

synapsesocial.com/papers/69db37f94fe01fead37c608c https://doi.org/https://doi.org/10.1002/adts.70389

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