Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

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

doi:10.1016/S0379-6779(98)01314-9

Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

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

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Abstract

We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε and ε, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers.

Original language	English
Pages (from-to)	333-334
Number of pages	2
Journal	Synthetic metals
Volume	1999
Issue number	101
DOIs	https://doi.org/10.1016/S0379-6779(98)01314-9
Publication status	Published - 1999

Keywords

Polythiophene and derivatives
IR-74020
Many-body and quasiparticle theories
METIS-128730
Molecular Dynamics
Green function methods
Density functional calculations

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10.1016/S0379-6779(98)01314-9

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@article{cb230159d54b4a7a8ef983af263ebc5e,

title = "Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene",

abstract = "We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε and ε, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers.",

keywords = "Polythiophene and derivatives, IR-74020, Many-body and quasiparticle theories, METIS-128730, Molecular Dynamics, Green function methods, Density functional calculations",

author = "{van der Horst}, J.W. and Bobbert, {Peter A.} and M.A.J. Michels and G. Brocks and Kelly, {Paul J.}",

year = "1999",

doi = "10.1016/S0379-6779(98)01314-9",

language = "English",

volume = "1999",

pages = "333--334",

journal = "Synthetic metals",

issn = "0379-6779",

publisher = "Elsevier",

number = "101",

}

TY - JOUR

T1 - Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

AU - van der Horst, J.W.

AU - Bobbert, Peter A.

AU - Michels, M.A.J.

AU - Brocks, G.

AU - Kelly, Paul J.

PY - 1999

Y1 - 1999

N2 - We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε and ε, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers.

AB - We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε and ε, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers.

KW - Polythiophene and derivatives

KW - IR-74020

KW - Many-body and quasiparticle theories

KW - METIS-128730

KW - Molecular Dynamics

KW - Green function methods

KW - Density functional calculations

U2 - 10.1016/S0379-6779(98)01314-9

DO - 10.1016/S0379-6779(98)01314-9

M3 - Article

SN - 0379-6779

VL - 1999

SP - 333

EP - 334

JO - Synthetic metals

JF - Synthetic metals

IS - 101

ER -

Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

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