| Project/Area Number |
23760278
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Electronic materials/Electric materials
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| Research Institution | Tokyo Institute of Technology |
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Principal Investigator |
OHNO Akira 東京工業大学, 像情報工学研究所, 准教授 (70397058)
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| Project Period (FY) |
2011-04-28 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2011: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
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| Keywords | ディスオーダーモデル / 秩序パラメーター / 電荷輸送 / 有機半導体 / 電気双極子 / トランスファー積分 / ホッピング伝導 / 双極子モーメント / 分極 / 有機トランジスタ / マーカス理論 / マーカスの電子移動 / モンテ・カルロ・シミュレーション / 秩序パラメータ / 双極子 / 量子化学計算 |
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| Outline of Final Research Achievements |
We modeled to elucidate a relationship between charge mobility and degree of structural order of molecules in molecular aggregates, and related order parameters to electronic transport properties, using molecular dynamics simulations and quantum chemical calculation of some particular molecules. We took account of three factors, i.e., energetic disorder for localized carrier states, the reorganization energy for the formation of polaron and the transfer integral distribution for the nearest neighbor pairs using combination of quantum chemical calculation, molecular dynamics simulation and Monte Carlo simulation for Marcus type of hopping transport.
Our model can propose concepts how we can design the organic semiconductive materials with high performance and show a guideline for molecular design of organic semiconductors available for organic transistor materials in printed electronics.
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