Excitons in conjugated polymers from first principles

By a combination of ab-initio computational techniques, based on density-functional theory, GW theory, and the Bethe–Salpeter equation, we study the opto-electronic properties of several conjugated polymers and in particular the properties of excitons. We study three different situations: (I) an iso...

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Bibliographic Details
Published in:Computer physics communications 2002-08, Vol.147 (1), p.331-334
Main Authors: van der Horst, J.-W., Bobbert, P.A., Pasveer, W.F., Michels, M.A.J., Brocks, G., Kelly, P.J.
Format: Article
Language:English
Subjects:
Ab-initio techniques
Applied sciences
Conjugated polymers
Electrical, magnetic and optical properties
Exact sciences and technology
Excitons
Organic polymers
Physicochemistry of polymers
Properties and characterization
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Summary:By a combination of ab-initio computational techniques, based on density-functional theory, GW theory, and the Bethe–Salpeter equation, we study the opto-electronic properties of several conjugated polymers and in particular the properties of excitons. We study three different situations: (I) an isolated polymer chain, (II) a chain embedded in a dielectric medium, and (III) a polymer crystal. Surprisingly, the results obtained for situation (II) generally agree best with experiment. We discuss possible reasons for this rule and an interesting exception.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(02)00297-7