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Electron structure and dynamics at poly(3-hexylthiophene)/fullerene photovoltaic heterojunctions

The interfacial electronic structure and dynamics of poly(3-hexylthiophene)/fullerene ( C 60 and [6,6]-phenyl-C61-butyric acid methyl ester) heterojunctions are studied by ab initio nonadiabatic molecular dynamics. These junctions render ultrafast electron transfer with a time-scale of ∼ 70   fs and... Full description

Journal Title: Applied Physics Letters 21 February 2011, Vol.98(8)
Main Author: Li, Zi
Other Authors: Zhang, Xu , Lu, Gang
Format: Electronic Article Electronic Article
Language: English
Subjects:
Quelle: © 2011 American Institute of Physics (AIP)
ID: ISSN: 0003-6951 ; E-ISSN: 1077-3118 ; DOI: 10.1063/1.3559617
Link: http://dx.doi.org/10.1063/1.3559617
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recordid: aip_complete10.1063/1.3559617
title: Electron structure and dynamics at poly(3-hexylthiophene)/fullerene photovoltaic heterojunctions
format: Article
creator:
  • Li, Zi
  • Zhang, Xu
  • Lu, Gang
subjects:
  • Organic Electronics And Photonics
ispartof: Applied Physics Letters, 21 February 2011, Vol.98(8)
description: The interfacial electronic structure and dynamics of poly(3-hexylthiophene)/fullerene ( C 60 and [6,6]-phenyl-C61-butyric acid methyl ester) heterojunctions are studied by ab initio nonadiabatic molecular dynamics. These junctions render ultrafast electron transfer with a time-scale of ∼ 70   fs and the adiabatic electron transfer is the dominant process. The backward electron transfer, however, is much longer, in a time-scale of nanoseconds. The overall electron transfer is determined by the energy evolution driven by the coupled electron-ion dynamics.
language: eng
source: © 2011 American Institute of Physics (AIP)
identifier: ISSN: 0003-6951 ; E-ISSN: 1077-3118 ; DOI: 10.1063/1.3559617
fulltext: fulltext
issn:
  • 0003-6951
  • 1077-3118
  • 00036951
  • 10773118
url: Link


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descriptionThe interfacial electronic structure and dynamics of poly(3-hexylthiophene)/fullerene ( C 60 and [6,6]-phenyl-C61-butyric acid methyl ester) heterojunctions are studied by ab initio nonadiabatic molecular dynamics. These junctions render ultrafast electron transfer with a time-scale of ∼ 70   fs and the adiabatic electron transfer is the dominant process. The backward electron transfer, however, is much longer, in a time-scale of nanoseconds. The overall electron transfer is determined by the energy evolution driven by the coupled electron-ion dynamics.
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descriptionThe interfacial electronic structure and dynamics of poly(3-hexylthiophene)/fullerene ( C 60 and [6,6]-phenyl-C61-butyric acid methyl ester) heterojunctions are studied by ab initio nonadiabatic molecular dynamics. These junctions render ultrafast electron transfer with a time-scale of ∼ 70   fs and the adiabatic electron transfer is the dominant process. The backward electron transfer, however, is much longer, in a time-scale of nanoseconds. The overall electron transfer is determined by the energy evolution driven by the coupled electron-ion dynamics.
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abstractThe interfacial electronic structure and dynamics of poly(3-hexylthiophene)/fullerene ( C 60 and [6,6]-phenyl-C61-butyric acid methyl ester) heterojunctions are studied by ab initio nonadiabatic molecular dynamics. These junctions render ultrafast electron transfer with a time-scale of ∼ 70   fs and the adiabatic electron transfer is the dominant process. The backward electron transfer, however, is much longer, in a time-scale of nanoseconds. The overall electron transfer is determined by the energy evolution driven by the coupled electron-ion dynamics.
pubAmerican Institute of Physics
doi10.1063/1.3559617
date2011-02-21