Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1496759 | Optical Materials | 2006 | 8 Pages |
Abstract
The ground-state and electronic spectra in the Ir(III) complex Ir(ppy)3 [where ppy = 2-phenylpyridine], an important phosphorescent material, and its derivatives are studied using density functional theory (DFT) B3LYP/LanL2dz in programme Gaussian 98. The effects of substituted groups on energies, gaps of HOMO–LUMO, absorption and emission spectra are discussed. It is found that electron-withdrawing substituent (–CN) makes both orbital energies and gaps of HOMO–LUMO decrease, leads to both absorption and emission spectra red-shift whereas electron-releasing substituent (–OCH3) makes orbital energies increase and gaps of HOMO–LUMO, absorption and emission spectra relatively unvaried.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Xiaodong Liu, Jikang Feng, Aimin Ren, Li Yang, Bing Yang, Yuguang Ma,