Title of article
Density-functional-based tight-binding approach to polarons in conjugated polymers
Author/Authors
Lynge، نويسنده , , T.B and Pedersen، نويسنده , , T.G، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
5
From page
212
To page
216
Abstract
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).
Keywords
Polarons , Conjugated Polymers , DFTB
Journal title
Computational Materials Science
Serial Year
2004
Journal title
Computational Materials Science
Record number
1680441
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