Excitons in conjugated polymers from first principles

J.W. van der Horst; Peter A. Bobbert; W.F. Pasveer; M.A.J. Michels; G. Brocks; Paul J. Kelly

doi:10.1016/S0010-4655(02)00297-7

Excitons in conjugated polymers from first principles

J.W. van der Horst, Peter A. Bobbert, W.F. Pasveer, M.A.J. Michels, G. Brocks, Paul J. Kelly

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Abstract

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.

Original language	English
Pages (from-to)	331-334
Number of pages	4
Journal	Computer physics communications
Volume	147
Issue number	1-2
DOIs	https://doi.org/10.1016/S0010-4655(02)00297-7
Publication status	Published - 2002

Keywords

IR-74816
Conjugated polymers
Ab-initio techniques
Excitons
METIS-206459

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10.1016/S0010-4655(02)00297-7

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title = "Excitons in conjugated polymers from first principles",

abstract = "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.",

keywords = "IR-74816, Conjugated polymers, Ab-initio techniques, Excitons, METIS-206459",

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doi = "10.1016/S0010-4655(02)00297-7",

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TY - JOUR

T1 - Excitons in conjugated polymers from first principles

AU - van der Horst, J.W.

AU - Bobbert, Peter A.

AU - Pasveer, W.F.

AU - Michels, M.A.J.

AU - Brocks, G.

AU - Kelly, Paul J.

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - IR-74816

KW - Conjugated polymers

KW - Ab-initio techniques

KW - Excitons

KW - METIS-206459

U2 - 10.1016/S0010-4655(02)00297-7

DO - 10.1016/S0010-4655(02)00297-7

M3 - Article

SN - 0010-4655

VL - 147

SP - 331

EP - 334

JO - Computer physics communications

JF - Computer physics communications

IS - 1-2

ER -

Excitons in conjugated polymers from first principles

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Keywords

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