http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2833

Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains (Articolo in rivista)

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Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains (Articolo in rivista) (literal)

Anno

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Alternative label

Zoppi, L; Calzolari, A; Ruini, A; Ferretti, A; Caldas, MJ (2008)
Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains
in Physical review. B, Condensed matter and materials physics; The American Physical Society, College Park, MD 20740-3844 (Stati Uniti d'America)
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\"[Zoppi, L.; Calzolari, A.; Ruini, A.; Ferretti, A.] Natl Ctr NanoStruct & bioSyst Surfaces, INFM, CNR, S3, I-41100 Modena, Italy; [Ruini, A.; Ferretti, A.] Univ Modena, Dipartimento Fis, I-41100 Modena, Italy; [Caldas, M. J.] Univ Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, Brazil (literal)

Titolo

Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains (literal)

Abstract

Defects in one-dimensional (1D) systems can be intrinsically distinct from its three-dimensional counterparts, and polymer films are good candidates for showing both extremes that are difficult to individuate in the experimental data. We study theoretically the impact of simple hydrogen and oxygen defects on the electron transport properties of one-dimensional poly(para-phenylenevinylene) chains through a multiscale technique, starting from classical structural simulations for crystalline films to extensive ab initio calculations within density functional theory for the defects in single crystalline-constrained chains. The most disruptive effect on carrier transport comes from conjugation breaking imposed by the overcoordination of a carbon atom in the vinyl group independently from the chemical nature of the defect. The particular case of the [C=O] (keto-defect) shows in addition unexpected electron-hole separation, suggesting that the experimentally detected photoluminescence bleaching and photoconductivity enhancement could be due to exciton dissociation caused by the 1D characteristics of the defect. (literal)

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