2014 Fiscal Year Final Research Report
Theoretical clarification of photo-induced charge separation mechanisms of organic photovoltaics
Project/Area Number |
24550006
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Physical chemistry
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Research Institution | Tohoku University |
Principal Investigator |
TAMURA Hiroyuki 東北大学, 原子分子材料科学高等研究機構, 助教 (60390655)
|
Project Period (FY) |
2012-04-01 – 2015-03-31
|
Keywords | 有機太陽電池 / 励起子 / 電子移動 / 量子ダイナミックス / 第一原理計算 |
Outline of Final Research Achievements |
In organic photovoltaics, the mechanism by which free electrons and holes are generated overcoming the Coulomb attraction is a currently much debated topic. To elucidate this mechanism at a molecular level, we carried out a combined electronic structure and quantum dynamical analysis that captures the elementary events from the exciton dissociation to the free carrier generation at polymer/fullerene donor-acceptor hetero-junctions. Our calculations show that experimentally observed efficient charge separations can be explained by a combination of two effects: First, the delocalization of charges which substantially reduces the Coulomb barrier, and second, the vibronically hot nature of the charge transfer state which promotes charge dissociation beyond the barrier.
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Free Research Field |
材料科学
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