Document Type

Journal Article

Department/Unit

Department of Chemistry

Title

Manipulating charge-transfer character and tuning emission color with electron-withdrawing main-group moieties in iridium-based electrophosphors: a theoretical investigation

Language

English

Abstract

A new way has been investigated for tuning the optical and electronic performance of cyclometalated iridium(III) phosphors by simple tailoring of the phenyl ring of ppy (Hppy = 2-phenylpyridine) with various main group moieties in [Ir(ppy-X)2(acac)] (X = POPh2, SO2Ph, GePh3, OPh, OPh(CF3)3, SOPh). The geometric and electronic structures of the complexes in the ground state are studied with time-dependent density functional theory (TD-DFT) and Hartree-Fock method, whereas the lowest singlet and triplet excited states are optimized by the configuration interaction singles method. At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground- and excited-state geometries, respectively. The various main group moieties produce a remarkable influence on their optoelectronic properties. The calculated data reveal that the studied molecules have improved charge transfer rate and balance and can be used as hole and electron transport materials in organic light-emitting devices. In particular, the work can provide valuable insight toward future design of new and relatively rare luminescent materials with enhanced electron-injection and electron-transporting features. Copyright © 2012 John Wiley & Sons, Ltd.

Keywords

cyclometalated iridium(III) phosphors, optical and electronic performance

Publication Date

2012

Source Publication Title

Journal of Physical Organic Chemistry

Volume

25

Issue

12

Start Page

1351

End Page

1358

Publisher

Wiley

DOI

10.1002/poc.3046

Link to Publisher's Edition

http://dx.doi.org/10.1002/poc.3046

ISSN (print)

08943230

ISSN (electronic)

10991395

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