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Two-dimensional layered hybrid organic–inorganic bronze (HOIB) materials are a new class of mixed-valence hybrid metal-oxides that demonstrate great potential as advanced functional materials for next-generation electronics. Recently, new hybrid vanadium bronze materials, (EV)V8O20 and (MV)V8O20, EV = ethyl viologen and MV = methyl viologen, have been introduced, with EV having ≈3 orders of magnitude higher electrical conductivity than the MV system. Given their stoichiometrically similar inorganic V–O layers and close reduction potentials, the observed significant difference in electrical conductivities is puzzling. Here, through accurate first-principles electronic structure calculations coupled with MACE machine learning molecular dynamics (MD) simulations validated by accurate ab initio MD data, we provide mechanistic molecular-level insights into dominant charge transport and electrical conductivity pathways in these materials. Our detailed structural and electronic properties data identify factors contributing to this significant difference in the electrical conductivity of these materials. Our findings in this work offer clues and provide valuable insights into improving the electrical conductivity of hybrid bronze and similar materials, suggesting new ways to guide the design of next-generation materials with enhanced properties for electronic and energy conversion applications.