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

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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)536-540
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume7
Issue number3
DOIs
Publication statusPublished - 4 Feb 2016
Externally publishedYes

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