Photoinduced Charge Generation and Recombination Dynamics in Model Donor/Acceptor Pairs for Organic Solar Cell Applications: A Full Quantum-Chemical Treatment
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- 1 April 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 127 (16) , 6077-6086
- https://doi.org/10.1021/ja042390l
Abstract
This work focuses on two fundamental processes in organic solar cellsexciton dissociation and charge recombinationand describes how quantum-chemical calculations can be exploited to estimate the molecular parameters that determine the rates of these processes. The general concepts behind our approach are illustrated by considering a donor−acceptor complex made of a phthalocyanine (electron donor) molecule and a perylene (acceptor) molecule. The results highlight how the relative rates of the two processes depend on the dimensionality of the molecules, their relative positions, the symmetry of the relevant electronic levels, and the polarity of the medium. It is shown, for instance, that highly symmetric configurations of the complex can strongly limit charge recombination; this emphasizes the need for a fine control of the supramolecular organization at organic−organic interfaces in donor−acceptor blends.Keywords
This publication has 46 references indexed in Scilit:
- Electronic Correlations in Oligo-acene and -Thiopene Organic Molecular CrystalsPhysical Review Letters, 2004
- Electric field in phthalocyanine/perylene heterojunction solar cells studied by electroabsorption and photocurrent measurementsJournal of Applied Physics, 2003
- High‐Performance Polymer Solar Cells of an Alternating Polyfluorene Copolymer and a Fullerene DerivativeAdvanced Materials, 2003
- Exciplex Formation and Energy Transfer in Mixed Films of Phthalocyanine and Perylene Tetracarboxylic Diimide DerivativesChemistry of Materials, 2002
- Multistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer Using the Generalized Mulliken−Hush MethodThe Journal of Physical Chemistry A, 2002
- Electroabsorption studies of phthalocyanine/perylene solar cellsSolar Energy Materials and Solar Cells, 2000
- Spatially-Resolving Nanoscopic Structure and Excitonic-Charge-Transfer Quenching in Molecular Semiconductor HeterojunctionsJournal of the American Chemical Society, 1997
- Theoretical Study of Solvent Effects on the Electronic Coupling Matrix Element in Rigidly Linked Donor-Acceptor SystemsThe Journal of Physical Chemistry, 1995
- Semiempirical investigation of charge-transfer interactions in rigid dimethoxynaphthalene-bridge-pyridinium systemsThe Journal of Physical Chemistry, 1993
- Giant anisotropies in the dielectric properties of quasi-epitaxial crystalline organic semiconductor thin filmsApplied Physics Letters, 1991