Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems.

J Chem Theory Comput · 2025 · PMC12120918 · PMID 40337997

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a clear trendno p-value reported

A clear trend is observed: a decay in the HOMO population of the dimer system and an accumulation in the LUMO population, indicating a direct CT from the HOMO to the LUMO of the dimer.

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a decreasing trendno p-value reported

All four systems exhibited higher light absorption intensity in the CT excitation peak than the one without side-chains, reinforcing the observation that side-chain removal reduces CT excitation. Additionally, Figure (b) indicates that the transfer of the HOMO population to the LUMO population in the dimer system exhibits a decreasing trend after removing the side-chains.

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