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

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

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

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

Bibliographical note

Funding Information:
The work was supported by the National Science Foundation Designing Materials to Revolutionize and Engineer our Future (NSF DMREF) program under Awards 1627428 (UKY), 1627453 (Princeton) and 1627925 (WFU). Supercomputing resources on the Lipscomb High Performance Computing Cluster were provided by the University of Kentucky Information Technology Department and Center for Computational Sciences (CCS). Crystallography was supported by NSF-MRI awards CHE-0319176 and CHE-1625732.

Publisher Copyright:
© 2019 The Royal Society of Chemistry.

ASJC Scopus subject areas

  • Chemistry (all)

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