Computational Study on Carrier Injection in Ca/Poly(9,9$'$-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
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概要
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Control of electron injection barriers at the interface of a cathode/light-emitting polymer is a key factor to improve the device properties of polymer light-emitting diodes. In this study, to investigate the relationship between electron injection and the structure of the interface, we carried out the simulation of carrier injection for the interface model of Ca/poly(9,9$'$-dioctylfluorene) (PDOF) by using tight-binding quantum chemistry and Monte Carlo simulations. We found that the height of electron injection barriers strongly depends on the interfacial structure; the distance between Ca atoms and aromatic rings of PDOF. The carrier injection property is discussed on the basis of the interaction between C 2p and Ca 4p orbitals.
- 2011-04-25
著者
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Nagumo Ryo
New Industry Creation Hatchery Center, Tohoku University
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Kubo Momoji
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
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Suzuki Ai
New Ind. Creation Hatchery Center Tohoku Univ.
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Takaba Hiromitsu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Tsuboi Hideyuki
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Miyamoto Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Endou Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Onuma Hiroaki
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Hatakeyama Nozomu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Yamashita Itaru
Department Of Psychiatry And Neurology Hokkaido University School Of Medicine
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Miura Ryuji
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Miura Ryuji
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
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Endou Akira
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
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Tsuboi Hideyuki
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
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Yamashita Itaru
Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
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Yamashita Itaru
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Onuma Hiroaki
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
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Kubo Momoji
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
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