Investigating the Optoelectronic and Thermoelectric Features of Direct Band Gap Semiconductors for Advanced Technological Applications: A Computational Evaluation

ABSTRACT Quaternary semiconductors based on copper offer special characteristics such as strong thermoelectric stability and tunable optical response. Here, the multifaceted association between the structure, optoelectronic and transport properties of direct band gap novel BaCuMF (M = S, Se) quaternary semiconductors was examined employing the recognized density functional theory. The formation energies show the stability of these materials and are much lower than the corresponding elemental hulls. Strong correlations were found between the ionicity in the Ba–X bindings and the formation energy, suggesting that these materials share a low formation energy with other ion bindings. BaCuSF showed greater resistance than BaCuSeF, which led to differences in the strength of bonds between the atoms. With TB‐mBJ and PBE‐GGA, the band structure estimates are 2.69, 1.28 for BaCuSF, and 2.64, 1.62 eV for BaCuSeF, respectively. These materials were found advantageous for tunable device applications due to their wide absorption spectrum. The significant and remarkable thermoelectric properties of the examined materials indicate their suitability for thermoelectric applications. Their potential application in cutting‐edge optoelectronic devices can be established by the current work, opening up innovative technological possibilities.