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Updated: May 29, 2026

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes
Amel Kadari1, Aurélien Moncomble, Ilaria Ciofini
1Laboratoire Physico-Chimie Théorique et Chimie Informatique, Faculté de Chimie, USTHB, Babezzouar, Alger, Algeria.
Abstract:
Iridium(III) complexes are among the most used phosphorescent materials for the development of organic light emitting diodes (OLEDs). In this work, the photophysical properties of a family of complexes based on phenyldiazine ligands were studied. Their ground state geometric and electronic structures as well as their absorption and emission spectra were investigated by the means of density functional theory (DFT) and time-dependent DFT (TD-DFT). An extremely good agreement between the computed and experimental values is obtained, thus suggesting that the computational protocol here applied could be used for the in silico screening and design of new Ir-based emitting complexes.
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