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

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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.

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

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Publication details

The article was received on 14 Jun 2019, accepted on 29 Sep 2019 and first published on 07 Oct 2019


Article type: Edge Article
DOI: 10.1039/C9SC02930C
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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

    A. J. Petty, Q. Ai, J. C. Sorli, H. F. Haneef, G. E. Purdum, A. Boehm, D. B. Granger, K. Gu, C. P. L. Rubinger, S. R. Parkin, K. R. Graham, O. D. Jurchescu, Y. Loo, C. Risko and J. E. Anthony, Chem. Sci., 2019, Advance Article , DOI: 10.1039/C9SC02930C

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