Issue 38, 2014

Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder

Abstract

Improving the performance of organic photovoltaic cells requires the individuation of the specific factors limiting their efficiency, by rationalizing the relationship between the chemical nature of the materials, their morphology, and the electronic processes taking place at their interface. In this contribution, we present recent theoretical advances regarding the determination of the energetics and dynamics of charge carriers at organic–organic interfaces, highlighting the role of structural and electrostatic disorder in the separation of electron–hole pairs. The influence of interfacial electrostatic interactions on charge carrier energetics is first illustrated in model aggregates. Then, we review some of our recent theoretical studies in which we combined molecular dynamics, quantum-chemical and classical micro-electrostatic methods to evaluate the energy landscape explored by the mobile charges in the vicinity of donor–acceptor interfaces with realistic morphologies. Finally, we describe the theoretical challenges that still need to be overcome in order to gain a complete overview of the charge separation processes at the molecular level.

Graphical abstract: Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder

Supplementary files

Article information

Article type
Perspective
Submitted
30 Apr 2014
Accepted
08 Jul 2014
First published
08 Jul 2014

Phys. Chem. Chem. Phys., 2014,16, 20279-20290

Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder

F. Castet, G. D'Avino, L. Muccioli, J. Cornil and D. Beljonne, Phys. Chem. Chem. Phys., 2014, 16, 20279 DOI: 10.1039/C4CP01872A

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