Theoretical study of the organic photovoltaic electron acceptor PCBM: morphology, electronic structure, and charge localization

David Cheung, Alessandro Troisi

Research output: Contribution to journalArticle

141 Citations (Scopus)

Abstract

The electronic structure of the lowest unoccupied orbitals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is computed using a combination of classical molecular dynamics simulations (used to determine the morphology) and approximate quantum chemical calculations (used to determine the energy spectrum and localization length). The time-dependent coupling between localized states and the electron-vibration coupling is also computed. The results show that PCBM possesses an unusual distribution of localized and delocalized states, both thermally accessible at room temperature, which cannot be mapped into standard models of transport in disordered media. The coupling between these states is found to be too strong for simple perturbative treatments. At the same time, the local electron-vibration coupling, dominated by high frequency modes, is too weak to allow the formation of localized small polarons, as the zero point energy is above the barrier for electron hopping.
LanguageEnglish
Pages20479–20488
Number of pages10
JournalJournal of Physical Chemistry C
Volume114
Issue number48
Early online date19 Jul 2010
DOIs
Publication statusPublished - 9 Dec 2010

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Butyric acid
Butyric Acid
butyric acid
Electronic structure
esters
Esters
electronic structure
Electrons
Polarons
electrons
vibration
Molecular dynamics
zero point energy
polarons
energy spectra
Computer simulation
molecular dynamics
orbitals
room temperature
Temperature

Keywords

  • electronic structure
  • electron hopping
  • PCBM
  • quantum chemical calculations

Cite this

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abstract = "The electronic structure of the lowest unoccupied orbitals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is computed using a combination of classical molecular dynamics simulations (used to determine the morphology) and approximate quantum chemical calculations (used to determine the energy spectrum and localization length). The time-dependent coupling between localized states and the electron-vibration coupling is also computed. The results show that PCBM possesses an unusual distribution of localized and delocalized states, both thermally accessible at room temperature, which cannot be mapped into standard models of transport in disordered media. The coupling between these states is found to be too strong for simple perturbative treatments. At the same time, the local electron-vibration coupling, dominated by high frequency modes, is too weak to allow the formation of localized small polarons, as the zero point energy is above the barrier for electron hopping.",
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Theoretical study of the organic photovoltaic electron acceptor PCBM : morphology, electronic structure, and charge localization. / Cheung, David; Troisi, Alessandro.

In: Journal of Physical Chemistry C, Vol. 114, No. 48, 09.12.2010, p. 20479–20488.

Research output: Contribution to journalArticle

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T1 - Theoretical study of the organic photovoltaic electron acceptor PCBM

T2 - Journal of Physical Chemistry C

AU - Cheung, David

AU - Troisi, Alessandro

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