This paper presents the design and simulation of a high-efficiency, environmentally friendly thin-film solar cell based on a Cu 2 MnSnSe 4 (CMTSe) absorber integrated with a SnS 2 buffer layer, a MoSe 2 interfacial layer, and an Al-doped ZnO (AZO) window layer. The substitution of conventional toxic CdS or Cd 0.4 Zn 0.6 S buffer layers with SnS 2 yields superior lattice matching, higher optical transparency, and reduced interface recombination, thereby enhancing short-circuit current density ( J sc ) and overall device performance. Unlike previous studies that treated MoSe 2 as an unintentional byproduct, this work deliberately incorporates MoSe 2 as an engineered interfacial layer to improve open-circuit voltage ( V oc ), fill factor ( FF ), and efficiency by passivating defects and optimizing band alignment. The simulated device achieves a remarkable efficiency of 33.6%, significantly outperforming earlier CMTSe-based structures (25%–28%). A comprehensive parametric study was conducted to examine the effects of layer thickness, band gap, doping concentration, and defect density on device performance. The results reveal that an optimized MoSe 2 thickness and moderate acceptor concentration substantially enhance carrier transport while minimizing recombination losses. Although variations in SnS 2 buffer thickness show limited influence on J sc , slightly thicker layers improve current extraction. Conversely, the AZO window thickness strongly affects J sc , with thinner layers enabling higher photon transmission. External Quantum Efficiency ( EQE ) analysis confirms that the SnS 2 /MoSe 2 interface combination facilitates superior photocarrier generation and collection compared to conventional configurations. Overall, this study demonstrates the synergistic role of SnS 2 and MoSe 2 in boosting the photovoltaic performance of CMTSe-based devices and provides valuable design insights for developing safer, cost-effective, and high-efficiency thin-film solar cells.
Present study addresses critical knowledge gaps by systematically studying the ground state structural, electronic, photocatalytic, mechanical and optical, characteristics of RbCdX 3 (X = F, Cl, Br) halide perovskites via first-principles calculations. The ground state formation energy and elastic tensor analysis establish that the compounds are mechanically and energetically stable. The calculated band structure reveals that all the structures exhibit indirect bandgap characteristics and values of 5.53, 3.87, and 2.77 eV for the RbCdF 3 , RbCdCl 3 and RbCdBr 3 structures, respectively. The bonding character of different interatomic bonds is explained by Mulliken and −pCOHP analysis. The calculated redox potentials indicate that RbCdCl 3 and RbCdBr 3 structures are suitable as photocatalysts for water separation and the degradation of environmental contaminants. The estimated various elastic parameters indicate that all the materials are elastically ductile, soft, and anisotropic, with high machinability, highlighting their mechanical robustness for practical applications. Phonon dispersion analysis indicates that RbCdF 3 and RbCdBr 3 exhibit dynamical stability, whereas RbCdCl 3 is dynamically unstable. The overlap between the acoustic and low-frequency optical phonon modes in the RbCdF 3 and RbCdBr 3 compounds is linked to reduced thermal conductivity and enhanced transport properties. Optical properties with strong absorption in the UV region and high transparency in the visible region, indicate potential for optical applications such as window materials and UV absorbers. This detailed investigation highlights the opportunities of RbCdX 3 (X = F, Cl, Br) perovskites in optoelectronic and photocatalytic devices, providing the groundwork for future experimental and theoretical studies.
