Charge Separation and Recombination at Polymer-Fullerene Heterojunctions: Delocalization and Hybridization Effects

Gabriele D'Avino, Luca Muccioli, Yoann Olivier, David Beljonne

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

We address charge separation and recombination in polymer/fullerene solar cells with a multiscale modeling built from accurate atomistic inputs and accounting for disorder, interface electrostatics and genuine quantum effects on equal footings. Our results show that bound localized charge transfer states at the interface coexist with a large majority of thermally accessible delocalized space-separated states that can be also reached by direct photoexcitation, thanks to their strong hybridization with singlet polymer excitons. These findings reconcile the recent experimental reports of ultrafast exciton separation ("hot" process) with the evidence that high quantum yields do not require excess electronic or vibrational energy ("cold process), and show that delocalization, by shifting the density of charge transfer states toward larger effective electron-hole radii, may reduce energy losses through charge recombination.

langue originaleAnglais
Pages (de - à)536-540
Nombre de pages5
journalJournal of Physical Chemistry Letters
Volume7
Numéro de publication3
Les DOIs
Etat de la publicationPublié - 4 févr. 2016
Modification externeOui

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