Understanding the interplay of multiple material parameters is essential to approaching the theoretical efficiency limits of inverted perovskite solar cells (PSCs). In this work, we employ a technology computer‐aided design framework coupled with the transfer matrix method (TMM) to evaluate the efficiency limits of p–i–n PSCs. Our simulations identify a tolerance window for interfacial band alignment, showing that field‐assisted tunneling enables efficient carrier extraction despite moderate energy offsets. Furthermore, we derive quantitative relationships between the power conversion efficiency (PCE) and intrinsic properties, including carrier mobility, lifetime, and doping concentration. Based on these dependencies, we propose a diagnostic formula using the bottleneck principle to estimate the PCE potential relative to the Shockley–Queisser limit. This framework serves as a theoretical tool to identify performance bottlenecks, providing clear design rules for screening materials and optimizing high‐efficiency PSCs.
Li et al. (Thu,) studied this question.