Computationally aided design of a high-performance organic semiconductor: the development of a universal crystal engineering core
Open Access
- 7 October 2019
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Science
- Vol. 10 (45), 10543-10549
- https://doi.org/10.1039/c9sc02930c
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.Funding Information
- National Science Foundation (1627428, 1627453, 1627925)
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