Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers

A. Ye; Z. Shuai; D. Beljonne; J. L. Brédas

doi:10.1016/S0379-6779(02)00941-4

Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers

A. Ye, Z. Shuai^*, D. Beljonne, J. L. Brédas

^*Corresponding author for this work

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

4 Scopus citations

Abstract

We have developed a size-consistent correlated quantum-chemical approach, the coupled-cluster equation of motion (CC-EOM) method, to describe the charged excited states of conjugated materials. We apply this formalism to study a variety of conjugated oligomers: polyenes, oligophenylenevinylenes, oligothiophenes, and oligophenylenes. The transition energies and absorption intensities of the positively charged species are calculated. In all cases, two subgap absorption features are found to dominate the optical spectrum, which are the characteristic optical signatures for polarons in conjugated materials. The relative intensity of these two bands and the dependence on chain length and chemical structure are analyzed. Excellent agreement is found with experimental data.

Original language	English (US)
Pages (from-to)	1077-1078
Number of pages	2
Journal	Synthetic Metals
Volume	137
Issue number	1-3
DOIs	https://doi.org/10.1016/S0379-6779(02)00941-4
State	Published - Apr 4 2003
Externally published	Yes
Event	ICSM 2002 - Shanghai, China Duration: Jun 29 2002 → Jul 5 2002

Keywords

Optical absorption and emission spectroscopy
Semi-empirical models and model calculations

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/S0379-6779(02)00941-4

Cite this

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title = "Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers",

abstract = "We have developed a size-consistent correlated quantum-chemical approach, the coupled-cluster equation of motion (CC-EOM) method, to describe the charged excited states of conjugated materials. We apply this formalism to study a variety of conjugated oligomers: polyenes, oligophenylenevinylenes, oligothiophenes, and oligophenylenes. The transition energies and absorption intensities of the positively charged species are calculated. In all cases, two subgap absorption features are found to dominate the optical spectrum, which are the characteristic optical signatures for polarons in conjugated materials. The relative intensity of these two bands and the dependence on chain length and chemical structure are analyzed. Excellent agreement is found with experimental data.",

keywords = "Optical absorption and emission spectroscopy, Semi-empirical models and model calculations",

author = "A. Ye and Z. Shuai and D. Beljonne and Br{\'e}das, {J. L.}",

year = "2003",

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doi = "10.1016/S0379-6779(02)00941-4",

language = "English (US)",

volume = "137",

pages = "1077--1078",

journal = "Synthetic Metals",

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number = "1-3",

note = "ICSM 2002 ; Conference date: 29-06-2002 Through 05-07-2002",

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TY - JOUR

T1 - Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers

AU - Ye, A.

AU - Shuai, Z.

AU - Beljonne, D.

AU - Brédas, J. L.

PY - 2003/4/4

Y1 - 2003/4/4

N2 - We have developed a size-consistent correlated quantum-chemical approach, the coupled-cluster equation of motion (CC-EOM) method, to describe the charged excited states of conjugated materials. We apply this formalism to study a variety of conjugated oligomers: polyenes, oligophenylenevinylenes, oligothiophenes, and oligophenylenes. The transition energies and absorption intensities of the positively charged species are calculated. In all cases, two subgap absorption features are found to dominate the optical spectrum, which are the characteristic optical signatures for polarons in conjugated materials. The relative intensity of these two bands and the dependence on chain length and chemical structure are analyzed. Excellent agreement is found with experimental data.

AB - We have developed a size-consistent correlated quantum-chemical approach, the coupled-cluster equation of motion (CC-EOM) method, to describe the charged excited states of conjugated materials. We apply this formalism to study a variety of conjugated oligomers: polyenes, oligophenylenevinylenes, oligothiophenes, and oligophenylenes. The transition energies and absorption intensities of the positively charged species are calculated. In all cases, two subgap absorption features are found to dominate the optical spectrum, which are the characteristic optical signatures for polarons in conjugated materials. The relative intensity of these two bands and the dependence on chain length and chemical structure are analyzed. Excellent agreement is found with experimental data.

KW - Optical absorption and emission spectroscopy

KW - Semi-empirical models and model calculations

UR - http://www.scopus.com/inward/record.url?scp=0344951237&partnerID=8YFLogxK

U2 - 10.1016/S0379-6779(02)00941-4

DO - 10.1016/S0379-6779(02)00941-4

M3 - Conference article

AN - SCOPUS:0344951237

SN - 0379-6779

VL - 137

SP - 1077

EP - 1078

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

T2 - ICSM 2002

Y2 - 29 June 2002 through 5 July 2002

ER -

Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers

Abstract

Keywords

ASJC Scopus subject areas

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