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Proceedings Paper

The role of local environment on the electronic properties of a novel blue-emitting donor-acceptor compound
Author(s): Christian M. Legaspi; Regan E. Stubbs; David J. Yaron; Linda A. Peteanu; Abraham Kemboi; Jesse Picker; Eric Fossum
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Paper Abstract

With the rising popularity of organic light-emitting diodes (OLEDs) in display applications, demand for more efficient blue emitters has increased. We have recently synthesized a novel blue-emitting, donor-acceptor system employing carbazole as the donor and a benzothiazole derivative as the acceptor, BTZ-CBZ. We find that the solution-phase emission of BTZ-CBZ is highly dependent on solvent polarity, both in lineshape and emission maximum, showing a Stokes shift of 50 nm in methylcyclohexane and 150 nm in acetonitrile. This is expected behavior for donor-acceptor compounds due to the presence of a charge-transfer excited state. However, the solid state properties are more important for OLED devices. Using time-dependent density functional theory calculations employing the linear-response (LR) and state-specific (SS) polarizable continuum model (PCM), we explore the effects of solvent reorganization on the emission properties of BTZ-CBZ. SS-PCM reproduces the solvatochromism behavior of BTZ-CBZ in solution, but LR-PCM shows effectively no shift with solvent polarity. We surmise that this is because solvent reorganization is necessary for the solvatochromic effect to occur. The effect of rigid matrices on the emission of BTZ-CBZ has direct implications on its viability as a blue emitter in solid-state OLEDs and which molecular environments will be ideal for devices.

Paper Details

Date Published: 26 September 2016
PDF: 5 pages
Proc. SPIE 9923, Physical Chemistry of Interfaces and Nanomaterials XV, 99231K (26 September 2016); doi: 10.1117/12.2238217
Show Author Affiliations
Christian M. Legaspi, Carnegie Mellon Univ. (United States)
Regan E. Stubbs, Carnegie Mellon Univ. (United States)
David J. Yaron, Carnegie Mellon Univ. (United States)
Linda A. Peteanu, Carnegie Mellon Univ. (United States)
Abraham Kemboi, Wright State Univ. (United States)
Jesse Picker, Wright State Univ. (United States)
Eric Fossum, Wright State Univ. (United States)

Published in SPIE Proceedings Vol. 9923:
Physical Chemistry of Interfaces and Nanomaterials XV
Artem A. Bakulin; Robert Lovrincic; Natalie Banerji, Editor(s)

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