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Exploring the electronic, optical, and thermometric properties of novel AlCuX2 (X = S, Se, Te) semiconductors: a first-principles study by Merieme Benaadad; Banat Gul; Muhammad Salman Khan; Abdelhakim Nafidi is a Engineering article available to read on EtoBox.

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In the current study, we investigated the structural, electronic, optical, and thermoelectric properties of three chalcopyrite materials AlCuX 2 (X = S, Se, and Te) employing the full-potential linearized augmented plane waves (FP-LAPW) within the density functional theory (DFT). The generalized gradient approach (GGA-PBE) and the modified Becke-Johnson exchange potential (mBJ-GGA) approximations were employed to calculate the exchange and correlation potentials. The stability of the studied compounds and their structural parameters was evaluated. Our findings revealed that these studied compounds exhibit a semiconductor character with a direct band gap. The two compounds AlCuTe 2 and AlCuSe 2 displayed excellent visible absorption with limited reflectivity. The optical characteristics of the AlCuTe 2 compound better as compared to the AlCuS 2 and the AlCuSe 2 compounds, suggesting it a potential candidate for nonlinear optical applications. The Boltzmann transport theory was employed to analyze the thermoelectric properties. The calculation of Seebeck and hall coefficients confirmed the p-type nature in these compounds. According to the thermoelectric results, the AlCuS 2 compound

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Author

Merieme Benaadad; Banat Gul; Muhammad Salman Khan; Abdelhakim Nafidi

Publisher

Springer Science and Business Media LLC

Published

2023

Language

EN

Field

Engineering (Physical Sciences)