Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase

The exciton dissociation in a model donor/acceptor heterojunction with electron–phonon couplings is simulated by a full quantum dynamical method, in which ultrafast long-range charge separation is observed. Such a novel scenario does not undergo short-range interfacial (pinned) charge transfer state...

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Published inThe journal of physical chemistry letters Vol. 7; no. 23; pp. 4830 - 4835
Main Authors Yao, Yao, Xie, Xiaoyu, Ma, Haibo
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 01.12.2016
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Summary:The exciton dissociation in a model donor/acceptor heterojunction with electron–phonon couplings is simulated by a full quantum dynamical method, in which ultrafast long-range charge separation is observed. Such a novel scenario does not undergo short-range interfacial (pinned) charge transfer states, but can be mainly ascribed to the quantum resonance between local Frenkel excited states and a broad array of long-range charge transfer (LRCT) states assisted by the moderate off-diagonal vibronic couplings. The entropy-increasing effect associated with the very dense density of states for LRCT states is also found to be beneficial for lowering the free energy barrier for charge generation in organic solar cells.
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content type line 23
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.6b02400