Computationally aided design of a high-performance organic semiconductor: the development of a universal crystal engineering core.
Chem Sci
; 10(45): 10543-10549, 2019 Dec 07.
Article
em En
| MEDLINE
| ID: mdl-32055377
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.
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2019
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Article