Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 25, Pages 12981-12990Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp402957g
Keywords
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Funding
- uropean project MINOTOR [FP7- NMP-228424]
- Interuniversity Attraction Pole of the Belgian Federal Government [IAP 6/27]
- Belgian Fund for Scientific Research (F.R.S.-FNRS/FRFC)
- Conseil Regional d'Aquitaine
- French Ministry of Research and Technology
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The energetics of electronhole separation at the prototypical donor-acceptor interface P3HT/PCBM is investigated by means of a combination of molecular dynamics simulations, quantum-chemical methods, and classical microelectrostatic calculations. After validation against semiempirical Valence Bond/Hartree-Fock results, microelectrostatic calculations on a large number of electron-hole (e-h) pairs allowed a statistical study of charge separation energetics in realistic morphologies. Results show that charge separation is an energetically favorable process for about 50% of interfacial e-h pairs, which provides a rationale for the high internal quantum efficiencies reported for P3HT/PCBM heterojunctions. Three effects contribute to overcome the Coulomb attraction between electron and hole: (i) favorable electrostatic landscape across the interface, (ii) electronic polarization, and (iii) interface-induced torsional disorder in P3HT chains. Moreover, the energetic disorder due to the PCBM polar group is shown to play a key role in increasing the dissociation probability.
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