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Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review |
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| Authors: | Yao-Tsung Fu YuanPing Yi Veaceslav Coropceanu Chad Risko Saadullah G. Aziz Jean-Luc Brédas |
| Affiliation: | 1. School of Chemistry & Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia, 30332-0400, USA 2. Department of Chemistry, King Abdulaziz University, Jeddah, 21589, Kingdom of Saudi Arabia |
| Abstract: | We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations. |
| Keywords: | organic photovoltaics organic-organic interface multi-scale simulations |
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