Photoinduced Charge Separation in Organic Photovoltaics: Effect of Dispersion

The effects of dispersion forces on the structure and charge separation (CS) in the P3HT/PCBM dimer were studied using state-of-the-art computational methods in ADF (DFT-D3, TDDFTCAMYB3LYP).

The authors demonstrate the importance to properly account for van der Waals (vdW) forces when determining stable dimer structures, which can affect CS rate constants kCS by up to three orders of magnitude. A key feature of such stable dimers is that the P3HT oligomer wraps around the PCBM, thus adopting a U-shape conformation that maximizes attractive dispersion forces.

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Juan Pablo Martínez, Daniel Eduardo Trujillo-González, Andreas W. Götz, Fray L. Castillo-Alvarado, and Juan I. Rodríguez, Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics, J.Phys. Chem. C 121(37), 20134-20140 (2017).


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