EnglishWe present a theoretical study of the transport parameters in a prototype conjugated-polymer, poly-para-phenylenevinylene, in two different possible crystalline packings. Our analysis is performed through density-functional electronic structure calculations, and allows one to obtain the fundamental parameters describing charge transport. The transfer integrals are found to be a crucial quantity to appreciate the effects of crystalline aggregation on conduction properties: our results indicate that interchain interactions can be viewed as a tunable parameter for the design of efficient electronic devices based on organic materials.
The sensitivity of interchain interactions to the specific three-dimensional (3D) structure was demonstrated. It was confirmed that the interactions can be used to tailor the transport properties of conjugated-polymer films.
Electronic properties of polymer crystals: The effect of interchain interactions / Ferretti, Andrea; Ruini, Alice; Molinari, Elisa; Caldas, Marilia J.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 90:8(2003), pp. 086401/1-086401/4. [10.1103/PhysRevLett.90.086401]
| Data di pubblicazione: | 2003 | |
| Titolo: | Electronic properties of polymer crystals: The effect of interchain interactions | |
| Autore/i: | Ferretti, Andrea; Ruini, Alice; Molinari, Elisa; Caldas, Marilia J. | |
| Autore/i UNIMORE: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevLett.90.086401 | |
| Rivista: | ||
| Volume: | 90 | |
| Fascicolo: | 8 | |
| Pagina iniziale: | 086401/1 | |
| Pagina finale: | 086401/4 | |
| Codice identificativo ISI: | WOS:000181289300032 | |
| Codice identificativo Scopus: | 2-s2.0-85038291163 | |
| Codice identificativo Pubmed: | 12633444 | |
| Citazione: | Electronic properties of polymer crystals: The effect of interchain interactions / Ferretti, Andrea; Ruini, Alice; Molinari, Elisa; Caldas, Marilia J.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 90:8(2003), pp. 086401/1-086401/4. [10.1103/PhysRevLett.90.086401] | |
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