Publication date: 15th December 2025
The rapid thermalization of photoexcited hot carriers (HCs) represents a fundamental efficiency limitation in optoelectronic devices, where energy losses via ultrafast electron- phonon scattering severely constrain practical performance. The vacancy-ordered halide perovskites (VOHPs) emerge as promising candidates for HC harvesting owing to their distinctive electronic structure featuring quantum confinement within discrete metal halide octahedral units. Here, we employ state-of-the-art nonadiabatic molecular dynamics with time- domain density functional theory and machine learning (ML) to investigate HC dynamics in experimentally realized A2SnBr6 (A = Rb, Cs, methylammonium (MA)). The quantum confinement in these VOHPs indeed produces discrete energy states near the band edges, potentially establishing phonon bottlenecks that can substantially prolong HC lifetimes. The thermal motion of the polar methylammonium breaks the phonon bottleneck through enhanced non-adiabatic coupling, strongly accelerating HC cooling through non-radiative channels. Contrarily, non-polar inorganic cations, Rb and Cs, exhibit significantly long HC lifetimes due to suppressed lattice dynamics, maintained discrete energy states, and weakened electron-phonon interactions. Shapley additive explanations (SHAP) reveal decisive nonlinear relationships between dynamic structural descriptors and excited-state electronic properties. The MA cation-induced inter-octahedral dihedral distortions emerge as one of the dominant features that accelerate the hot electron cooling in MA2SnBr6. However, thermally induced geometric variations play a minor role in altering the electronic and non-adiabatic processes in inorganic A-site cation-based VOHPs. These insights establish fundamental principles for strategic A-site cation engineering in lead-free perovskites to tailor the HC lifetimes, offering a transformative pathway towards high-efficiency optoelectronics.[1]
B.K. acknowledges the University Grants Commission for a Junior Research Fellowship. P.K.N. acknowledges the Prime Minister's Research Fellowship (PMRF ID: 1402687) for funding. N.S. acknowledges IIT Delhi for Junior Research Fellowship. The authors sincerely acknowledge the IIT Delhi HPC facilities for computational resources. D.G. acknowledges the IIT Delhi SEED Grant (PLN12/04MS), the Science and Engineering Research Board (SERB), Department of Science and Technology (DST), India, for Start-up Research Grant SRG/2022/00l234, CSIR-Human Resource Development Group (HRDG) for Extra Mural Research-II Grant 01/3136/23/EMR-II, and the IIT Delhi HPC facility for computational resources. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Los Alamos National Laboratory (contract 89233218CNA000001) and Sandia National Laboratories (contract DE-NA-0003525).
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