title: Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase.
abstract: 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.
authors.affiliation: Department of Physics, South China University of Technology , Guangzhou 510640, China.
authors.forename: Yao
authors.initials: Y
authors.lastname: Yao
authors.affiliation: Key Laboratory of Mesoscopic Chemistry of MOE, Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, China.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Xie
authors.affiliation: Key Laboratory of Mesoscopic Chemistry of MOE, Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, China.
authors.forename: Haibo
authors.initials: H
authors.lastname: Ma