Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond

Jean Luc Brédas; Veaceslav Coropceanu; Curtis Doiron; Yao Tsung Fu; Thomas Körzdörfer; Laxman Pandey; Chad Risko; John Sears; Bing Yang; Yuanping Yi; Cairong Zhang

doi:10.4032/9789814463669

Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond

Jean Luc Brédas^*, Veaceslav Coropceanu, Curtis Doiron, Yao Tsung Fu, Thomas Körzdörfer, Laxman Pandey, Chad Risko, John Sears, Bing Yang, Yuanping Yi, Cairong Zhang

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

2 Scopus citations

Abstract

We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C₆₀ interface is discussed on the basis of molecular dynamics simulations.

Original language	English (US)
Title of host publication	Organic Solar Cells
Subtitle of host publication	Fundamentals, Devices, and Upscaling
Publisher	Pan Stanford Publishing Pte. Ltd.
Pages	537-588
Number of pages	52
ISBN (Electronic)	9789814463669
ISBN (Print)	9789814463652
DOIs	https://doi.org/10.4032/9789814463669
State	Published - Aug 31 2014
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2014 by Pan Stanford Publishing Pte. Ltd. All rights reserved.

ASJC Scopus subject areas

General Engineering
General Materials Science

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10.4032/9789814463669

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Brédas, J. L., Coropceanu, V., Doiron, C., Fu, Y. T., Körzdörfer, T., Pandey, L., Risko, C., Sears, J., Yang, B., Yi, Y., & Zhang, C. (2014). Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond. In Organic Solar Cells: Fundamentals, Devices, and Upscaling (pp. 537-588). Pan Stanford Publishing Pte. Ltd.. https://doi.org/10.4032/9789814463669

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title = "Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond",

abstract = "We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C60 interface is discussed on the basis of molecular dynamics simulations.",

author = "Br{\'e}das, {Jean Luc} and Veaceslav Coropceanu and Curtis Doiron and Fu, {Yao Tsung} and Thomas K{\"o}rzd{\"o}rfer and Laxman Pandey and Chad Risko and John Sears and Bing Yang and Yuanping Yi and Cairong Zhang",

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month = aug,

day = "31",

doi = "10.4032/9789814463669",

language = "English (US)",

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Brédas, JL, Coropceanu, V, Doiron, C, Fu, YT, Körzdörfer, T, Pandey, L, Risko, C, Sears, J, Yang, B, Yi, Y & Zhang, C 2014, Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond. in Organic Solar Cells: Fundamentals, Devices, and Upscaling. Pan Stanford Publishing Pte. Ltd., pp. 537-588. https://doi.org/10.4032/9789814463669

Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond. / Brédas, Jean Luc; Coropceanu, Veaceslav; Doiron, Curtis et al.
Organic Solar Cells: Fundamentals, Devices, and Upscaling. Pan Stanford Publishing Pte. Ltd., 2014. p. 537-588.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - Modeling the electronic and optical processes in organic solar cells

T2 - Density functional theory and beyond

AU - Brédas, Jean Luc

AU - Coropceanu, Veaceslav

AU - Doiron, Curtis

AU - Fu, Yao Tsung

AU - Körzdörfer, Thomas

AU - Pandey, Laxman

AU - Risko, Chad

AU - Sears, John

AU - Yang, Bing

AU - Yi, Yuanping

AU - Zhang, Cairong

PY - 2014/8/31

Y1 - 2014/8/31

N2 - We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C60 interface is discussed on the basis of molecular dynamics simulations.

AB - We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C60 interface is discussed on the basis of molecular dynamics simulations.

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DO - 10.4032/9789814463669

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SN - 9789814463652

SP - 537

EP - 588

BT - Organic Solar Cells

PB - Pan Stanford Publishing Pte. Ltd.

ER -

Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond

Abstract

Bibliographical note

ASJC Scopus subject areas

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