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    Ding-hao Hong, Li Chen, Qing-gang Kong, Hui Cao. First Principles Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers[J]. Chinese Journal of Chemical Physics , 2018, 31(2): 171-176. DOI: 10.1063/1674-0068/31/cjcp1707151
    Citation: Ding-hao Hong, Li Chen, Qing-gang Kong, Hui Cao. First Principles Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers[J]. Chinese Journal of Chemical Physics , 2018, 31(2): 171-176. DOI: 10.1063/1674-0068/31/cjcp1707151

    First Principles Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers

    • We perform density functional theory calculations to investigate the polaron pair (charge transfer state) photo-generation in donor-acceptor oligomer methyl-capped (4, 7-benzo2, 1, 3thiadiazole-2, 6-(4, 4-bis (2-ethylhexyl)-4H-cyclopenta1, 2-b; 3, 4-b'dithiophene-4, 7-benzo2, 1, 3thiadiazole)(CPDTBT).Results show that effective photo-generation of charge transfer state can happen in CPDTBT dimer when the group 4, 7-benzo2, 1, 3thiadiazole (BT) in one monomer deviates against the conjugated plane (onset torsion angle is about 20°).The lower excitation energy (530 nm) can only generate the intramolecular excitonic state, while the higher excitation energy (370 nm) can generate the intermolecular charge transfer state, in good agreement with the experiment.Moreover, the mechanism of charge separation in CPDTBT oligomers is discussed.
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