Performance study of electron transport layer materials in perovskite solar cells based on SCAPS-1D simulation

Abstract Perovskite solar cells (PSCs) have recently emerged as a research focus in the field of new energy due to their high photoelectric conversion efficiency, low manufacturing cost, and broad application prospects. The electron transport layer (ETL) plays a critical role in PSCs, offering high electron mobility, efficient charge extraction and transport, favorable energy-level alignment, and effective interface modulation. ‌While previous studies have explored various ETL materials, this research uniquely undertakes a systematic and comparative investigation of four distinct ETL materials (ZnO, IGZO, WS 2 , and C 60 ) using the SCAPS-1D simulation software, providing a comprehensive analysis of their performance metrics in MAPbI 3 -based PSCs.‌ Temperature-dependent J–V measurements within an ambient range of 250 K to 350 K revealed distinct response characteristics, with V OC exhibiting a significant decrease as operational temperature increases. This phenomenon was quantitatively linked to the enhanced interface recombination via the derived interface recombination activation energy ( E a ). Simulation results demonstrate that ZnO exhibits the superior performance as an ETL. Compared to IGZO, WS 2 , and C 60 -based devices, the ZnO-based device achieves an increase in V OC and the overall efficiency. This remarkable performance is attributed to the high carrier concentration of ZnO, well-matched band alignment with the perovskite layer, low interface recombination rate, and the highest derived E a value, which indicates minimal interface recombination at the absorber/buffer interface. These factors collectively enhance the separation and collection of photogenerated carriers while reducing the series resistance. The combined study of material selection and temperature-dependent analysis provides insights for the design of stable and efficient PSCs. ‌This study’s novel approach and detailed comparative analysis offer new insights into ETL material selection for optimizing PSC performance, highlighting ZnO as a promising candidate for high-efficiency PSCs.