Computational Design of Functional Perovskite Materials: Toward High-Efficiency Solar Cells and Future Electronic Technologies

Perovskite materials have emerged as promising candidates for next-generation solar cells and electronic devices owing to their exceptional optoelectronic tunability, low-cost synthesis, and structural flexibility. In this study, we employ first-principles density functional theory (DFT) to design and analyze a new class of functional halide and double perovskites with optimized structural, electronic, and optical characteristics suitable for photovoltaic and semiconductor applications. The computational investigation focuses on stability, bandgap alignment, carrier effective masses, and absorption coefficients to identify compositions exhibiting balanced electronic transport and high solar absorption efficiency. Through electronic structure engineering—via cation substitution and halide mixing—the bandgap is tuned within the ideal range for single-junction solar cells (1.1–1.6 eV). Phonon dispersion and elastic property analyses confirm mechanical and thermal stability, while dielectric and optical simulations reveal strong light–matter interaction and low recombination losses. These results highlight the potential of the proposed perovskites as stable, nontoxic, and highly efficient alternatives to silicon for emerging optoelectronic and energy-conversion technologies.