Simulation and Design of Solar Cells Based on Inorganic/Organic Materials

Abstract

This thesis establishes a validated computational framework for the design and opti mization of perovskite-based photovoltaic devices using Silvaco Atlas TCAD software. Single-junction FTO/TiO2/MAPbI3/HTM perovskite solar cells achieved simulated efficiencies of 12.68%, closely matching experimental values of 13.15%. Systematic explo ration of hole transport layers revealed CuSCN as a promising alternative to Spiro OMeTAD, exhibiting superior open-circuit voltage and short-circuit current density despite transport limitations. Two-terminal monolithic perovskite–silicon tandems achieved 28.03% efficiency through precise optimization of a 3nm FTO recombination layer and a 15nm intrinsic silicon ab sorber thickness. Three-terminal tandems further improved performance to 28.99% efficiency with fill factors exceeding 89% by decoupling voltage extraction and enabling independent oper ation of subcells. Temperature studies identified 25◦C as optimal for maximizing power output, while stability investigations demonstrated that compositional alloying and sur face passivation preserve over 90% of initial efficiency after accelerated aging. The validated simulation platform provides actionable design guidelines for wide bandgap perovskites, advanced light management, and techno-economic optimization, establishing a clear pathway toward commercially viable high-efficiency perovskite-based solar energy systems.