Theoretical investigation of phenylene-based materials in their pristine and doped state

Egbert Zojer; Jérôme Cornil; Günther Leising; Jean Luc Brédas

doi:10.1016/S0925-3467(99)00039-7

Theoretical investigation of phenylene-based materials in their pristine and doped state

Egbert Zojer, Jérôme Cornil, Günther Leising, Jean Luc Brédas

Research output: Contribution to journal › Conference article › peer-review

3 Scopus citations

Abstract

Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.

Original language	English (US)
Pages (from-to)	307-310
Number of pages	4
Journal	Optical Materials
Volume	12
Issue number	2
DOIs	https://doi.org/10.1016/S0925-3467(99)00039-7
State	Published - Jun 1999
Externally published	Yes
Event	Proceedings of the 1998 Molecular Photonics for Optical Telecommunications: Materials, Physics and Device Technology - Strasbourg Duration: Jun 15 1998 → Jun 19 1998

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Computer Science
Atomic and Molecular Physics, and Optics
Spectroscopy
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
Electrical and Electronic Engineering

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title = "Theoretical investigation of phenylene-based materials in their pristine and doped state",

abstract = "Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.",

author = "Egbert Zojer and J{\'e}r{\^o}me Cornil and G{\"u}nther Leising and Br{\'e}das, {Jean Luc}",

note = "Funding Information: The work in Graz is financially supported by a Dissertationsstipendium of the Austrian Academy of Science, by the Spezialforschungsbereich Elektroaktive Stoffe and by a F{\"o}rderungsstipendium of the Technical University Graz. The work in Mons is partly supported by the Belgian Federal Government “P{\^o}le d'Attraction Interuniversitaire en Chimie Supramol{\'e}culaire et Catalyse (PAI 4/11)”, the Belgian National Fund for Scientific Research (FNRS-FRFC), and an IBM Academic Joint Study. J.C. is an FNRS research fellow.; Proceedings of the 1998 Molecular Photonics for Optical Telecommunications: Materials, Physics and Device Technology ; Conference date: 15-06-1998 Through 19-06-1998",

year = "1999",

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doi = "10.1016/S0925-3467(99)00039-7",

language = "English (US)",

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pages = "307--310",

journal = "Optical Materials",

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T1 - Theoretical investigation of phenylene-based materials in their pristine and doped state

AU - Zojer, Egbert

AU - Cornil, Jérôme

AU - Leising, Günther

AU - Brédas, Jean Luc

N1 - Funding Information: The work in Graz is financially supported by a Dissertationsstipendium of the Austrian Academy of Science, by the Spezialforschungsbereich Elektroaktive Stoffe and by a Förderungsstipendium of the Technical University Graz. The work in Mons is partly supported by the Belgian Federal Government “Pôle d'Attraction Interuniversitaire en Chimie Supramoléculaire et Catalyse (PAI 4/11)”, the Belgian National Fund for Scientific Research (FNRS-FRFC), and an IBM Academic Joint Study. J.C. is an FNRS research fellow.

PY - 1999/6

Y1 - 1999/6

N2 - Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.

AB - Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.

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DO - 10.1016/S0925-3467(99)00039-7

M3 - Conference article

AN - SCOPUS:0032599633

SN - 0925-3467

VL - 12

SP - 307

EP - 310

JO - Optical Materials

JF - Optical Materials

IS - 2

T2 - Proceedings of the 1998 Molecular Photonics for Optical Telecommunications: Materials, Physics and Device Technology

Y2 - 15 June 1998 through 19 June 1998

ER -

Theoretical investigation of phenylene-based materials in their pristine and doped state

Abstract

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