电子不同芳族取代基对V型有机半导体分子组装和空穴传输的影响,The Journal of Physical Chemistry C

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电子不同芳族取代基对V型有机半导体分子组装和空穴传输的影响
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-07-21 , DOI: 10.1021/acs.jpcc.0c04088
Craig P. Yu ₁ , Masato Mitani ₁ , Hiroyuki Ishii ₂ , Masakazu Yamagishi ₃ , Hiroki Kitamura ₄ , Masafumi Yano ₄ , Jun Takeya _{1,

5,

6} , Toshihiro Okamoto _{1,

5,

7}

Affiliation

弯曲形的p型有机半导体（OSC）在实际的电子应用中显示出高的空穴载流子迁移率和热耐久性，其中，V形的thieno [3,2- f：4,5- f '] bis [ 1]苯并噻吩（TBBT–V）π电子核显示出出色的空穴传输电子特性，并且稠合的末端噻吩单元允许用各种取代基轻松取代，以微调OSC特性。本文中，我们研究了被三个电子上不同的芳香族取代基（苯基，噻吩基和噻唑基）官能化的TBBT-V对它们的分子组装和电荷传输能力的影响。苯基取代的TBBT-V（Ph-TBBT-V）形成人字形堆积图案，并计算出有效的分子间轨道重叠和二维样电荷传输。另一方面，估计噻吩基和噻唑基取代的TBBT-V的电荷传输能力较差。结果，Ph-TBBT-V具有最佳的估计电荷传输能力，在高达6.5 cm ² V ^–1 s ^{–1的范围内}表现出出色的空气稳定空穴迁移率，而其他两个导数则显示出较低的迁移率，这与我们的理论估计非常吻合。

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Effect of Electronically Distinct Aromatic Substituents on the Molecular Assembly and Hole Transport of V-Shaped Organic Semiconductors

Bent-shaped p-type organic semiconductors (OSCs) have demonstrated high hole-carrier mobilities and thermal durability for practical electronic applications, among which, the V-shaped thieno[3,2-f:4,5-f’]bis[1]benzothiophene (TBBT–V) π-electron core shows excellent electronic features for hole transports, and the fused terminal thiophene units allow facile substitution with various substituents for fine-tuning OSC properties. Herein, we investigate the effect of TBBT–V functionalized with three electronically distinct aromatic substituents (phenyl, thienyl, and thiazolyl) on their molecular assemblies and charge-transporting capabilities. The phenyl-substituted TBBT–V (Ph–TBBT–V) forms the herringbone packing motif, with effective calculated intermolecular orbital overlaps and two-dimensional-like charge transport. On the other hand, poor charge-transporting capabilities are estimated for thienyl- and thiazolyl-substituted TBBT–V. As a result, Ph–TBBT–V, with the best estimated charge-transporting capability, exhibits an excellent air-stable hole mobility up to 6.5 cm² V^–1 s^–1, whereas the other two derivatives show orders of lower mobilities, which are in good agreement with our theoretical estimations.

更新日期：2020-08-14

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