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

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.

SUBMITTER: Petty AJ 

PROVIDER: S-EPMC6988752 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature