Publication date: 15th December 2025
Dion-Jacobson (DJ) phase layered halide perovskites (LHPs) are highly promising candidates for next-generation optoelectronic devices due to their enhanced stability and favorable carrier transport properties. However, systematic optimization and rational design remain challenging, primarily due to limited atomistic insights into the dynamic structure–property relationships that govern excited carrier lifetimes. We present a unified computational framework that integrates state-of-the-art nonadiabatic molecular dynamics (NAMD) with advanced interpretable and unsupervised machine learning (ML) techniques to establish fundamental molecular design principles for DJ-LHPs. Our work systematically explores the impact of two critical molecular handles: A-cation composition in the inorganic layer and functionalization of the organic spacer cation. We reveal that these modifications are crucial for tuning structural dynamics and lattice rigidity, which directly control the detrimental electron–phonon coupling (EPC) responsible for non-radiative losses. Specifically, NAMD simulations demonstrate that: 1. Strategic incorporation of smaller A-cations (e.g., Cs) weakens EPC, suppressing non-radiative recombination and slowing hot electron relaxation,[1] 2. The use of halogen-functionalized aromatic spacers enhances packing efficiency, increasing lattice rigidity, which markedly suppresses non-radiative recombination and extends carrier lifetimes.[2] Furthermore, machine learning analyses (including SHapley Additive exPlanations) identify the decisive structural descriptors that govern excited-state dynamics, highlighting the importance of interlayer distances, octahedra angle dynamics, and spacer-inorganic non-covalent interactions in mitigating non-radiative losses. This presentation establishes robust, chemically intuitive design guidelines, rooted in controlling dynamic structural features via precise molecular engineering of both the inorganic and organic layers, to accelerate the development of highly efficient DJ-LHP materials for optoelectronic applications.
References:
- Nayak et al. Nano Lett. 2025, 25, 5520
- Soni et al. Nano Lett. 2025, 25, 15985
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