DOI: https://doi.org/10.36347/sjet.2026.v14i09.004

Pages: 498-518

Perovskite solar cells (PSCs) have demonstrated unprecedented efficiency gains, rising from under 4% to certified single-junction power conversion efficiencies (PCEs) exceeding 26%. However, their commercial deployment is strictly constrained by the “efficiency–stability–scalability–sustainability” quad lemma. In this computational research article, we implement a multi-scale modeling framework integrating Density Functional Theory (DFT), Ab Initio Molecular Dynamics (AIMD), Finite Element Method (FEM) drift-diffusion/fluid dynamics, and quantitative Life Cycle Assessment (LCA). DFT and AIMD calculations delineate the atomic-scale energetics of point defect formation, iodide vacancy (V_I) migration, and moisture-induced phase degradation across organometal (MAPbI₃, FAPbI₃) and inorganic (CsPbI₃) systems. FEM fluid-dynamics and drift-diffusion models capture the fluid instabilities, thickness non-uniformities, and non-radiative recombination hotspots that arise during large-area slot-die and blade coating. Finally, LCA simulations quantify energy payback times (EPBT) and USEtox ecotoxicity indices for lead-based versus lead-free (Sn/Bi) halide absorbers and green solvent systems.