ArticleJACS Au2026
Ligand-Controlled Phonon Dynamics in CsPbBr
Article in JACS Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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4 authors.
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Abstract
Halide perovskite nanocrystals are leading candidates for next-generation optoelectronics, yet the role of surface ligands in controlling their phonon dynamics remains poorly understood. These lattice dynamics critically govern energy up-conversion, phonon-assisted anti-Stokes emission, and nonradiative relaxation. Conventional ab initio methods, while accurate, are computationally infeasible for experimentally relevant nanocrystal sizes that require thousands of atoms to capture realistic ligand shells and dynamic disorder. Here, we introduce a machine-learned interatomic potential fine-tuned on small CsPbBr
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