Comparative study of using different HTL and ETL in inverted 2D/3D bilayer-based perovskite solar cell

Abstract The hybrid 2D/3D perovskite layer as the active layer in perovskite solar cells (PSCs) has recently emerged as one of the most effective approaches for commercializing PSCs while maintaining the physical properties of the device. Meanwhile, the inverted p-i-n architecture of hybrid PSCs has attracted remarkable attention due to multiple technical and economic advantages, such as lower fabrication temperatures and compatibility with flexible substrates. In this study, we develop an inverted 2D/3D PSC with a configuration of FTO/HTL/BA 2 MA 3 Pb 4 I 13 /MAPbI 3 /ETL/Au and comparatively investigate the use of CZTS, CZTSe, and NiOx as hole transport layers (HTLs) and C 60 , ZnO as electron transport layers (ETLs). Taking into account the main physical constraints, a comprehensive analysis is presented for each configuration, and the optimized high-efficiency device structure is identified. A notable simulated power conversion efficiency (PCE) of 30.19% was achieved for the optimized FTO/NiOx/ BA 2 MA 3 Pb 4 I 13 /MAPbI 3 /ZnO structure, representing a theoretical limit under ideal conditions.