Comprehensive multiscale analysis and performance optimization of triple-layer perovskite solar cell

Abstract

This research conducts a detailed simulation-based study of a multilayer perovskite solar cell (PSC) design, featuring three separate absorber layers: top, middle, and bottom. Each absorber layer was chosen from a variety of candidate materials with different bandgaps so that good amount of light can be absorbed across the solar spectrum. The evaluation involved three types of electron transport layers (ETLs) and three types of hole transport layers (HTLs). By varying all possible combinations of these absorber layers, ETLs, and HTLs, a total of 9 different PSC configurations were created and simulated using the Solar cell capacitance simulator (SCAPS-1D) under standard conditions. This approach allowed for a thorough examination of device structures to find the best combinations of materials and transport layers. Key physical parameters such as acceptor density (N A ) and donor density (N D ), trap densities, layer thicknesses, series and shunt resistances, and operating temperature were adjusted for each setup. Additional Density functional theory (DFT) calculations offered valuable insights into the optical properties of the materials. The optimized device used SnO₂ as the ETL and NiO as the HTL, utilizing the most effective absorber stack. It achieved a power conversion efficiency (PCE) of 30.6%, a fill factor (FF) of 70.2%, a short-circuit current density (J sc ) 34 mA/cm² and an open-circuit voltage (V oc ) of 1.2 V. This study demonstrates the potential of integrating multilayer absorbers and optimized transport layers to improve photovoltaic performance and offers a promising framework for the development of next-generation PSCs.