A Multiscale Computational Approach to the Electronic and Optical Processes in Organic Solar Cells

Jean-Luc Bredas^a

^aSchool of Chemistry & Biochemistry, Georgia Institute of Technology, US, Georgia 30332-0400, United States

International Conference on Hybrid and Organic Photovoltaics
Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)

Ecublens, Switzerland, 2014 May 11th - 14th

Organizers: Michael Graetzel and Mohammad Nazeeruddin

Keynote, Jean-Luc Bredas, presentation 001
Publication date: 1st March 2014

We will present some recent progress in our understanding of the processes taking place in organic solar cells, based on a theoretical approach combining quantum mechanics calculations and molecular dynamics simulations. We first discuss the nature of the interface between the donor and acceptor components [1-3] and the impact that the local packing configurations at these interfaces have on the exciton-dissociation and charge-separation processes [4]. Systems under consideration include fullerene derivatives or n-type oligoacene derivatives as acceptors and low optical-gap polymers or small molecules (pentacene or squaraine derivatives) as donors. Finally, we will address the nature of PCBM-C60 domains and describe the results of atomistic molecular dynamics simulations to evaluate materials-scale properties such as solubility parameters, surface energies, transition temperatures, and charge-carrier mobility [5].

(1) Miller, N. Cates.; Cho, E., et al. Advanced Materials 2012, 24, 6071. (2) Miller, N. Cates.; Cho, E., et al. Advanced Energy Materials 2012, 2, 1208. (3) Fu, Y.T.; Risko, C.; and Bredas, J.L. Advanced Materials 2013, 25, 878. (4) Bredas, J.L.; Norton, J.; Cornil, J. ; and Coropceanu, V. Accounts of Chemical Research 2009, 42, 1691. (5) Tummala, N.R.; Mehraeen, S.; Fu, Y.T.; Risko, C.; and Bredas, J.L. Advanced Functional Materials, 2013, DOI: 10.1002/adfm.201300918

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