Petty Anthony J, Ai Qianxiang, Sorli Jeni C, Haneef Hamna F, Purdum Geoffrey E, Boehm Alex, Granger Devin B, Gu Kaichen, Rubinger Carla Patricia Lacerda, Parkin Sean R, Graham Kenneth R, Jurchescu Oana D, Loo Yueh-Lin, Risko Chad, Anthony John E
Department of Chemistry , University of Kentucky , Lexington , Kentucky 40506-0055 , USA . Email:
Department of Chemical and Biological Engineering , Princeton University , Princeton , New Jersey 08544 , USA.
Chem Sci. 2019 Oct 7;10(45):10543-10549. doi: 10.1039/c9sc02930c. eCollection 2019 Dec 7.
Herein, we describe the design and synthesis of a suite of molecules based on a benzodithiophene "universal crystal engineering core". After computationally screening derivatives, a trialkylsilylethyne-based crystal engineering strategy was employed to tailor the crystal packing for use as the active material in an organic field-effect transistor. Electronic structure calculations were undertaken to reveal derivatives that exhibit exceptional potential for high-efficiency hole transport. The promising theoretical properties are reflected in the preliminary device results, with the computationally optimized material showing simple solution processing, enhanced stability, and a maximum hole mobility of 1.6 cm V s.
在此，我们描述了基于苯并二噻吩“通用晶体工程核心”的一组分子的设计与合成。在对衍生物进行计算筛选后，采用基于三烷基甲硅烷基乙炔的晶体工程策略来调整晶体堆积，以用作有机场效应晶体管中的活性材料。进行了电子结构计算，以揭示具有高效空穴传输巨大潜力的衍生物。这些有前景的理论特性在初步器件结果中得到体现，经计算优化的材料显示出简单的溶液加工性、增强的稳定性以及1.6 cm V s的最大空穴迁移率。
