https://doi.org/10.1140/epjb/s10051-025-00937-y
Regular Article - Computational Methods
First-principles investigation of Mg-based MgAl2X4 (X = S, Se) spinels for optoelectronic and energy harvesting applications
Department of Physics, Jamia Millia Islamia, 110025, New Delhi, India
Received:
15
January
2025
Accepted:
23
April
2025
Published online:
24
May
2025
Magnesium-based chalcogenides have emerged as promising candidates for optoelectronic and energy harvesting devices. In this study, we investigate the structural, electronic, optical, elastic, and thermoelectric properties of MgAl2X4 (X = S, Se) using density functional theory (DFT). Structural optimization confirms thermodynamic stability with negative formation energies of − 0.994 eV (MgAl2S4) and − 1.359 eV (MgAl2Se4). The modified Becke-Johnson (mBJ) potential reveals direct band gaps of 2.8 eV for MgAl2S4 and 1.9 eV for MgAl2Se4, suitable for optoelectronic applications. Optical analysis shows strong absorption in the visible–UV range, with absorption coefficients of 
50 × 104 cm⁻1 for MgAl2S4 and 60 × 104 cm⁻1 for MgAl2Se4. Elastic constants confirm mechanical stability and ductile behavior, while thermoelectric analysis reveals high Seebeck coefficients and figure of merit (zT) values of 0.96 and 0.95 for MgAl2S4 and MgAl2Se4, respectively. The combination of favorable electronic, optical, and thermoelectric properties underscores the potential of MgAl2X4 chalcogenides for advanced applications in photovoltaics and thermoelectric devices.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
