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.

Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains / Zoppi, L; Calzolari, A; Ruini, Alice; Ferretti, A; Caldas, M. J.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 78:(2008), pp. 165204-1-165204-6. [10.1103/PhysRevB.78.165204]

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

RUINI, Alice;
2008-01-01

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.
78
165204-1
165204-6
Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains / Zoppi, L; Calzolari, A; Ruini, Alice; Ferretti, A; Caldas, M. J.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 78:(2008), pp. 165204-1-165204-6. [10.1103/PhysRevB.78.165204]
Zoppi, L; Calzolari, A; Ruini, Alice; Ferretti, A; Caldas, M. J.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/609783
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