Prediction of the Efficiency of Phosphorescent Emitters: A Theoretical Analysis of Triplet States in Platinum Blue Emitters

被引：21
作者：
Pinter, Piermaria [1 ]
Strassner, Thomas [1 ]
机构：
[1] Tech Univ, Dept Chem & Lebensmittelchem, Professur Phys Organ Chem, D-01069 Dresden, Germany
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 2019年 / 25卷 / 16期
关键词：
density functional calculations; OLEDs; phosphorescence; platinum; quantum yield; triplet emitters; DENSITY-FUNCTIONAL THEORY; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; QUANTUM YIELDS; BASIS-SETS; COMPLEXES; INSIGHTS; PHOTOLUMINESCENCE; TETRADENTATE; EXTENSION;
D O I：
10.1002/chem.201806174
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
DFT methods are routinely used to predict the excited-state structure of phosphorescent triplet emitters. However, sometimes they fail: different functionals predict diverse lowest adiabatic emissive states. An evaluation is undertaken to determine whether it is possible to use DFT methods to investigate the triplet emitter's hypersurfaces and to explain the experimental observation that similar ligands lead to remarkably diverse phosphorescence quantum yields.
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页码：4202 / 4205
页数：4
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