[5]-から [12]サイクロパフェニレンにおける固体状態の順序とチャージの移動性
Janice B Lin1, Evan R Darzi1,2, Ramesh Jasti2
1Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States.
Journal of the American Chemical Society
|December 14, 2018
まとめ
サイクロパフェニレン ([n]CPPs) を計算的に研究し リングの大きさが穴の移動性を高めることを発見しました これらの発見は,新しい有機電子材料の開発に不可欠です.
科学分野:
- コンピュータ化学
- 材料科学
- オーガニックの電子機器
背景:
- サイクロパフェニレン ([n]CPP) はフルレンと炭素ナノチューブの構造成分である.
- メソスケールの形状と電荷輸送を理解することは 先進的な材料の鍵です
研究 の 目的:
- [n]CPPにおけるリングサイズ,形状,および電荷輸送の関係を計算的に調査する.
- 構造的性質が電荷キャリアの移動性と再構成エネルギーにどのように影響するかを決定する.
主な方法:
- メソスケール形態学の分子動力学シミュレーション
- 電子特性の密度関数理論
- チャージキャリアの動きのための運動モンテカルロシミュレーション.
主要な成果:
- 分子内安定性は増加し,分子間安定性は [n]CPPのリングサイズが大きくなると減少する.
- リオーガナイゼーションエネルギーはnが増加するにつれて減少し,電荷伝送コップリングは弱いままである.
- 穴の移動性は,システムの大きさとともに増加し,乱雑なCPPで2cm^2~V·sまで拡大します.
結論:
- 再構成エネルギーと穴の移動性 (μ ~ λ^-4) の間には強い逆相関関係がある.
- 大型CPPの軌道移転により 再構成エネルギーと電子結合が減少します
- [n]CPPは,高性能の有機電子アプリケーションに希望を示しています.
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