Exploration of photovoltaic potential in CsCu3S2 material via density functional theory (DFT) analysis

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ABSTRACT In this research, we conducted an extensive examination of the CsCu3S2 compound, analyzing its diverse physical properties, including structural, magnetic, electronic, optical, and thermodynamic characteristics. This investigation utilized density functional theory (DFT) as implemented in the Wien2k package, employing the LSDA+mBJ approach. The electronic characterization of CsCu3S2 revealed its semiconducting nature, with a calculated band gap of 2.236 eV. Further insights into the optical behavior of CsCu3S2 were derived from the analysis of its dielectric function data. The increasing trend observed in the real part of the dielectric function indicates an enhanced polarization response as energy levels rise, while the subsequent decline to negative values at higher energies suggests a notable shift in the polarization behavior, potentially signaling alternate physical mechanisms or additional electronic processes. Moreover, absorption peaks in the imaginary part of the dielectric function highlight the material's ability to absorb light at specific energy levels.