Density-functional-based tight-binding approach to polarons in conjugated polymers

Whether or not charge injection leads to polaron formation in conjugated polymers remains a matter of controversy with profound qualitative discrepancies between different methods. In this paper we show that the Density-functional-based tight-binding (DFTB) approach of Porezag et al. predicts deloca...

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Bibliographic Details
Published in:Computational materials science 2004-08, Vol.30 (3), p.212-216
Main Authors: Lynge, T.B, Pedersen, T.G
Format: Article
Language:English
Subjects:
Applied sciences
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Conjugated polymers
DFTB
Electrical, magnetic and optical properties
Electron states
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Physics
Polarons
Polarons and electron-phonon interactions
Properties and characterization
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Summary:Whether or not charge injection leads to polaron formation in conjugated polymers remains a matter of controversy with profound qualitative discrepancies between different methods. In this paper we show that the Density-functional-based tight-binding (DFTB) approach of Porezag et al. predicts delocalization of an excess charge and thus no polaron formation in infinite conjugated polymer chains. Since real polymers have finite conjugation lengths, we also present the first comparative study of electron and hole polaron binding energies in oligomers of the conjugated polymers trans-polyacetylene (tPA), poly( para-phenylene) (PPP) and poly( para-phenylene vinylene) (PPV).
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2004.02.008