Charge Separation and Recombination at Polymer-Fullerene Heterojunctions: Delocalization and Hybridization Effects
MUCCIOLI, Luca
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
See more >
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
MUCCIOLI, Luca
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
< Reduce
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
Language
en
Article de revue
This item was published in
Journal of Physical Chemistry Letters. 2016, vol. 7, n° 3, p. 536-540
American Chemical Society
English 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 ...Read more >
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.Read less <
English Keywords
HOT EXCITON DISSOCIATION
ORGANIC PHOTOVOLTAIC CELLS
SOLAR-CELLS
ELECTRONIC-STRUCTURE
TRANSFER STATES
GENERATION
INTERFACES
ENERGETICS
ENERGY
CRYSTALS
Origin
Hal imported