Publication date: 11th March 2026
Achieving long-term stability and simplified device architectures in perovskite-based solar cells remains a central challenge for large-scale commercialization. We present a combined ab initio and molecular dynamics (MD) approach to investigate how co-additive self-assembled monolayers (SAMs) can stabilize the perovskite–charge transport layer (CTL) interface and potentially replace conventional CTLs altogether. Through density functional theory and finite-temperature MD simulations, we explore how carefully designed co-SAMs interact with the perovskite surface in solution, revealing key mechanisms of defect passivation, surface stabilization, and enhanced tolerance to polar solvents during processing. Our simulations provide atomistic insight into experimentally observed trends such as improved stability during spin-coating, reduced non-radiative recombination losses, enhanced interfacial robustness, and improved film morphology. Based on these findings, we propose new molecular design principles for co-SAMs that optimize interfacial energetics, electronic alignment, and charge extraction pathways. This predictive framework bridges computation and experiment, offering a rational route toward CTL-free device architectures and scalable, robust perovskite photovoltaic technologies.
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