Issue 36, 2019

Design rules for high mobility xanthene-based hole transport materials


Tunable and highly conductive hole transport materials are crucial for the performance of organic electronics applications such as organic light emitting diodes and perovskite solar cells. For commercial applications, these materials' requirements include easy synthesis, high hole mobility, and highly tuned and compatible electronic energy levels. Here, we present a systematic study of a recently discovered, easy-to-synthesize class of spiro[fluorene-9,9′-xanthene]-based organic hole transport materials. Systematic side group functionalization allows us to control the HOMO energy and charge carrier mobility. Analysis of the bulk simulations enables us to derive design rules for mobility enhancement. We show that larger functional groups (e.g. methyl) decrease the conformational disorder due to steric effects and thus increase the hole mobility. Highly asymmetric or polar side groups (e.g. fluorine), however, increase the electrostatic disorder and thus reduce the hole mobility. These generally applicable design rules will help in the future to further optimize organic hole transport materials.

Graphical abstract: Design rules for high mobility xanthene-based hole transport materials

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Article information

Article type
Edge Article
26 Mar 2019
25 Jul 2019
First published
25 Jul 2019
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2019,10, 8360-8366

Design rules for high mobility xanthene-based hole transport materials

D. P. Tabor, V. A. Chiykowski, P. Friederich, Y. Cao, D. J. Dvorak, C. P. Berlinguette and A. Aspuru-Guzik, Chem. Sci., 2019, 10, 8360 DOI: 10.1039/C9SC01491H

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