Optimization and Enhancements in Perovskite Solar Cell Performance through Material Selection and Design Modifications

Perovskite solar cells (PSC) have gained a significant position for their cost-effectiveness, high efficiency, and versatility. This study investigated the performance of PSCs using CH <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> NH <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> PbI <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> as the absorber layer, and WO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> as the electron transport layer (ETL), and conducted an in-depth analysis of the potential impact that different hole transport layers (HTL) can make. Simulations and device structure analysis were conducted using SCAPS software which gives important revelations about the optimization of PSCs. Among various HTL layers notably, Aluminum Arsenide (AlAs) showed a peak power conversion efficiency (PCE) which was about $ 21.41%$ in the ITO/ WO₃/CH₃NH₃PbI₃/AlAs/Ni structure. Furthermore, the study examined how the thickness and acceptor doping concentration (NA) in the absorber layer affect the performance of the cell. Optimal absorber thickness (700~nm) and acceptor doping (NA up to 5× 10¹⁵~cm⁻³) enhanced Voc,Jsc, and FF, yielding a PCE of $ 22.77%$. Elevating donor doping (ND) in the ETL (WO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> ) to 5× 10¹⁹~cm⁻³ led to a peak PCE of $ 24.68%$ due to enhanced conductivity and reduced recombination losses. In the TCO (ITO) layer, a doping of 5× 10¹⁹~cm-3 resulted in a maximum efficiency of $ 24.85%$. This model presents a high-efficiency perovskite solar cell $(24.85%)$ at room temperature, promising contributions to sustainable energy transition.