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Design rules for high mobility xanthene-based hole transport materials

Tabor, D. P.; Chiykowski, V. A.; Friederich, P.; Cao, Y.; Dvorak, D. J.; Berlinguette, C. P.; Aspuru-Guzik, A.

Abstract (englisch):
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.

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Verlagsausgabe §
DOI: 10.5445/IR/1000098777
Veröffentlicht am 09.10.2019
DOI: 10.1039/c9sc01491h
Zitationen: 4
Web of Science
Zitationen: 4
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2019
Sprache Englisch
Identifikator ISSN: 2041-6520, 2041-6539
KITopen-ID: 1000098777
HGF-Programm 43.21.04 (POF III, LK 01)
Molecular Engineering
Erschienen in Chemical science
Band 10
Heft 36
Seiten 8360-8366
Vorab online veröffentlicht am 25.07.2019
Nachgewiesen in Web of Science
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