The reported anisotropy of charge transport for the fused ring thienoacene dibenzo-thieno-dithiophene (DBTDT) is explained in terms of the role of a second occupied molecular orbital lying very close to the HOMO orbital and displaying remarkable electronic couplings for charge transport along the c crystallographic axis. The origin of the HOMO / HOMO-1 proximity is rationalized by considering a series of dibenzo-thieno-N-thiophenes homologues. Embedding effects are shown to decrease further the energy difference between the HOMO and HOMO-1, thereby enhancing the role of the latter as a possible source of competing charge carriers. Thermally induced disorder effects lead to minor fluctuations of the HOMO electronic couplings but activate crossed couplings between the HOMO and HOMO-1 thereby allowing the generation of both charge carriers during charge propagation.

Sofia Canola, Fabrizia Negri (2015). Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT. JOURNAL OF PHYSICAL CHEMISTRY. C, 119, 11499-11505 [10.1021/acs.jpcc.5b02713].

Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT

CANOLA, SOFIA;NEGRI, FABRIZIA
2015

Abstract

The reported anisotropy of charge transport for the fused ring thienoacene dibenzo-thieno-dithiophene (DBTDT) is explained in terms of the role of a second occupied molecular orbital lying very close to the HOMO orbital and displaying remarkable electronic couplings for charge transport along the c crystallographic axis. The origin of the HOMO / HOMO-1 proximity is rationalized by considering a series of dibenzo-thieno-N-thiophenes homologues. Embedding effects are shown to decrease further the energy difference between the HOMO and HOMO-1, thereby enhancing the role of the latter as a possible source of competing charge carriers. Thermally induced disorder effects lead to minor fluctuations of the HOMO electronic couplings but activate crossed couplings between the HOMO and HOMO-1 thereby allowing the generation of both charge carriers during charge propagation.
2015
Sofia Canola, Fabrizia Negri (2015). Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT. JOURNAL OF PHYSICAL CHEMISTRY. C, 119, 11499-11505 [10.1021/acs.jpcc.5b02713].
Sofia Canola;Fabrizia Negri
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/513176
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