Study on the internal conversion dynamics following different electron transfer at a donor/acceptor polymer heterointerface |
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Affiliation: | 1. Department of Physics, Engineering Physics and Astronomy, Queen''s University, Kingston, Ontario K7L 3N6, Canada;2. School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384, PR China;1. School of Environmental Science and Engineering, China–America CRC for Environment & Health, Shandong University, 27# Shanda South Road, Jinan 250100, Shandong Province, PR China;2. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong Province, PR China;3. China Research Institute of Daily Chemical Industry, Taiyuan 030001, Shanxi Province, PR China;4. Laboratory of Molecular Design and Drug Discovery, School of Basic Science, China Pharmaceutical University, Nanjing 210009, PR China;1. Department of Electrical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India;2. Microelectronics Research Center, 10100 Burnet Road, Bldg. 160, University of Texas at Austin, Austin, TX 78758, United States |
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Abstract: | By constructing a donor/acceptor (D/A) polymer heterointerface, we theoretically study the internal conversion (IC) dynamics following different electron transfer at the D/A interface in the framework of a tight-binding model combined with a nonadiabatic evolution method. We find that different higher-lying charge-transfer (CT) states can form at the D/A interface with the natures determined by the transferred electron energy. As compared with the lowest-lying CT state, these higher-lying CT states are spatially more delocalized and energetically more prone to separate into free charges. By simulating the IC relaxation dynamics of these higher-lying CT states, we find that their timescales are closely related to the transferred electron energy, as well as the D/A interfacial electronic structure. In addition, considering that the IC relaxation dynamics is vibrationally assisted, effect of the vibrational damping on the process is discussed. These researches should be of crucial importance for further understanding the photovoltaic process at a D/A polymer heterointerface, especially the “hot CT mechanism” experimentally suggested to explain the highly efficient charge separation in high-performing D/A polymer solar cells. |
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Keywords: | Charge transfer Internal conversion Interface Polymers |
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