2023
DOI: 10.1139/cjp-2023-0077
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Ab-initio investigation of structural, opto-electronic, and thermodynamic properties of ZnAl2Se4 for photovoltaic applications

Nazia Erum,
Javed Ahmad,
Muhammad Azhar Iqbal

Abstract: In this manuscript, the structural, opto-electronic, and thermodynamic properties of ZnAl2Se4 chalcogenide compounds were studied in detail using the full potential linearized augmented plane wave method. The exchange and correlation potentials used in density functional theory were calculated using local density approximation, the generalized gradient approximation (GGA) method, and the modified Becke–Johnson (mBJ) potential using Wien2k code. The obtained results were compared with each other as well as with… Show more

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