2018 Fiscal Year Final Research Report
Order-N charge transport calculations for small molecule and polymer organic semiconductors
| Project/Area Number |
15H05418
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
Applied materials
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| Research Institution | University of Tsukuba |
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Principal Investigator |
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| Research Collaborator |
Yanagisawa Susumu
Takeya Jun-ichi
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| Project Period (FY) |
2015-04-01 – 2019-03-31
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| Keywords | 電気伝導 / 有機半導体 / シミュレーション / 低分子系 |
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| Outline of Final Research Achievements |
Microscopic understanding of charge-transport properties of organic semiconductors is very important to develop new organic molecules with high performance. However, traditional theoretical methods cannot explain experimentally observed transport prpoerties. To solve the problem, I developed a new transport simulation method, called 'Time-Dependent Wave Packet Diffusion' method. It enable us to quantitately evaluate the mobility and its temperature dependence of organic semiconductor and understand the transport mechanism from an atomistic viewpoints.
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| Free Research Field |
物性理論
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| Academic Significance and Societal Importance of the Research Achievements |
プリンテッドエレクトロニクスのための新しい有機半導体の開発において、移動度はもっとも重要な物性の１つである。開発した「時間依存波束拡散法」は、分子が時々刻々変化するという特徴を取り込んだ新しい計算理論で、有機半導体のような柔らかい材料の移動度評価を可能にした。伝統的な無機半導体とは違う有機半導体に特徴的な伝導理論を構築したことは学術的意義は大きい。また、結晶構造予測と連携させて、分子の化学構造式から移動度の予測を可能にした。この計算技術の進歩は、材料開発のコスト削減など社会的意義も大きい。
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