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EnglishThe 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.
| Titolo: | Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT |
| Autore/i: | CANOLA, SOFIA; NEGRI, FABRIZIA |
| Autore/i Unibo: | |
| Anno: | 2015 |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/acs.jpcc.5b02713 |
| 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. |
| Data stato definitivo: | 2020-02-25T14:48:08Z |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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