Investigation on the Electronic, Optical, Mechanical, and Photovoltaic Properties of CuZn2InS4 Quaternary Chalcogenide

Abstract There is increasing interest in multifunctional materials for energy conversion devices worldwide. Chalcogenides remain at the center of attraction due to their significant applications in optoelectronics and photovoltaics. In this study, density functional theory is employed to investigate the structural, optical, electronic, mechanical, and photovoltaic properties of CuZn2InS4. Optimization of the structure shows that CuZn2InS4 crystallizes in tetragonal symmetry, and the calculated elastic constants meet the Born stability criterion. The HSE06-level electronic band structure reveals its semiconducting behavior with a direct band gap value of 1.94 eV. The material exhibits strong absorption in the visible and UV ranges, a high refractive index, and a dielectric response indicating its potential as a promising absorber-layer candidate. The elastic properties indicate that CuZn2InS4 is mechanically stable. The absence of imaginary phonon modes in the entire Brillouin zone (BZ) confirms its dynamical stability. The studied solar cell configuration suggests a power conversion efficiency of 18.72% with the device configuration Al/FTO/CdS/CuZn2InS4/Cu2O/Ni under the considered simulation conditions. This study indicates that CuZn2InS4 is a promising material for further optoelectronic and absorber-layer investigations.