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

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2019)

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.

Keyphrases

light emitting
energy transfer
density functional theory
molecular docking
molecular dynamics
room temperature
quantum dots
crystal structure