Accelerated Quantum Chemical Molecular Dynamics Study on the Properties of Organic Light-Emitting Diodes
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概要
- 論文の詳細を見る
We report a theoretical study on the electronic properties of the indium oxide (In_2O_3) and indium-tin oxide (ITO) by using our original accelerated quantum chemical molecular dynamics program "Colors", which can perform large-scale periodic model calculations with the same accuracy as first-principle method. The calculated band gap of the In_2O_3 is in good agreement with the experimental result. Moreover, the density of states analysis shows that the calculated electronic structure of In_2O_3 also agrees well with our first-principles calculations. The electronic structure of the ITO is well analyzed and discussed. Finally, we confirmed that our new methodology is very effective and accurate to investigate the electronic structures of materials related to organic light emitting diodes.
- 社団法人電子情報通信学会の論文
- 2004-10-08
著者
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Kumagai M
Materials And Structures Laboratory Tokyo Institute Of Technology
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Miyamoto A
New Ind. Creation Hatchery Center Tohoku Univ.
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Kawasaki M
Institute For Materials Research (imr) Tohoku University
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LV Chen
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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KOYAMA Michihisa
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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Lv Chen
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Kubo Momoji
Department Of Molecular Chemistry And Engineering Tohoku University
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Kubo Momoji
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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WANG Xiaojing
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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GOVINDASAMY Agalya
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Wang Xiaojing
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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TSUBOI Hideyuki
New Industry Creation Hatchery Center, Tohoku University
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Kawasaki Masashi
Department Of Applied Biological Science Tokyo Noko 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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Agalya Govindasamy
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Koyama Michihisa
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Kawasaki Masashi
Riken Advanced Sci. Inst. Saitama Jpn
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Kumagai M
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Wang Xiaojing
Department Of Applied Chemistry Faculty Of Engineering Osaka University
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Kawasaki Masashi
Quantum-phase Electronics Center (qpec) And Department Of Applied Physics University Of Tokyo
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