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Prediction of the Efficiency of Phosphorescent Emitters: A Theoretical Analysis of Triplet States in Platinum Blue Emitters
Author(s) -
Pinter Piermaria,
Strassner Thomas
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201806174
Subject(s) - phosphorescence , common emitter , adiabatic process , excited state , triplet state , platinum , materials science , optoelectronics , atomic physics , chemistry , physics , quantum mechanics , fluorescence , catalysis , biochemistry
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.