Computationally aided design of a high-performance organic semiconductor: The development of a universal crystal engineering core

Anthony J. Petty, Qianxiang Ai, Jeni C. Sorli, Hamna F. Haneef, Geoffrey E. Purdum, Alex Boehm, Devin B. Granger, Kaichen Gu, Carla Patricia Lacerda Rubinger, Sean R. Parkin, Kenneth R. Graham, Oana D. Jurchescu, Yueh Lin Loo, Chad Risko, John E. Anthony

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Abstract

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 cm2 V-1 s-1

Original languageEnglish (US)
Pages (from-to)10543-10549
Number of pages7
JournalChemical Science
Volume10
Issue number45
DOIs
StatePublished - 2019

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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    Petty, A. J., Ai, Q., Sorli, J. C., Haneef, H. F., Purdum, G. E., Boehm, A., Granger, D. B., Gu, K., Rubinger, C. P. L., Parkin, S. R., Graham, K. R., Jurchescu, O. D., Loo, Y. L., Risko, C., & Anthony, J. E. (2019). Computationally aided design of a high-performance organic semiconductor: The development of a universal crystal engineering core. Chemical Science, 10(45), 10543-10549. https://doi.org/10.1039/c9sc02930c