- 作者: --
- 作者服務機構: Department of Chemistry, Graduate School of Science, Osaka University, 1-16 Machikaneyama, Toyonaka, Osaka 560-0043, Japan
- 中文摘要: The photophysical properties of [fac-Ir(ppy)3] have been studied using time-dependent density functional theory with one-center spin-orbit coupling approximation. The phosphorescent state of [fac-Ir(ppy)3] was characterized by a mixture of 40% 3MLCT and 58% intra- and inter-ligand 3pp* with charge distribution being partially localized to a single ligand. Zero-field splittings and oscillator strengths calculated for the sublevels of the lowest triplet state were in agreement with the observed values. The spin components in the sublevels and the mechanism of phosphorescence were well rationalized using a localized model for a hypothetical M-LL unit with C2v symmetry similarly to the cases for [Ru(bpy)3]2+ or [Os(bpy)3]2+. Furthermore, it was revealed that the excited states were characterized by both high density-of-state (approximately 70 states per eV) and considerable mixing between singlet and triplet states due to strong spin-orbit coupling.
- 英文摘要: --
- 中文關鍵字: Phosphorescence; Spin-orbit coupling; MLCT; DFT; TDDFT; Zero-field splitting; Radiative rate; 2-Phenylpyridine; Iridium; OLED.
- 英文關鍵字: --