Publication date: 17th February 2025
Halide perovskites have emerged as highly promising materials for next-generation photovoltaics due to their excellent optical absorption, long carrier diffusion lengths, and tunable bandgaps. Despite rapid improvements in power conversion efficiency, issues related to long-term stability and uncontrolled crystallization continue to impede their commercialization. Additive engineering presents an effective strategy to overcome these challenges by regulating crystallization dynamics, improving film morphology, enhancing phase stability, and facilitating efficient charge transport. In this work, we investigate the role of F- and NH3 based molecular additives in tailoring the crystallization pathways and stabilizing halide perovskite structures. We employ a combination of ab initio and classical molecular dynamics simulations to analyze additive–perovskite interactions and the interaction of these additives with charge transport layers (ETL and HTL) to assess their impact on overall device performance. Our findings, supported by comparison with experimental data, offer valuable insights into additive-driven design strategies for enhancing the stability and efficiency of perovskite solar cells.