Models of organometallic complexes for optoelectronic applications

Abstract

Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by understanding their excited state properties. Here we discuss two key theoretical approaches to investigate these complexes: first principles atomistic models and effective Hamiltonian models. We review applications of these methods, such as, determining the nature of the emitting state, predicting the fraction of injected charges that form triplet excitations, and explaining the sensitivity of device performance to small changes in the molecular structure of the organometallic complexes.

To appear in themed issue of J. Mat. Chem. on the modelling of materials

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Cited by in corpus (5)

• Theories of phosphorescence in organo-transition metal complexes - from relativistic effects to simple models and design principles for organic light-emitting diodes
• Non-radiative decay and stability of $N$-heterocyclic carbene iridium(III) complexes
• Conservation laws, radiative decay rates, and excited state localization in organometallic complexes with strong spin-orbit coupling
• Sensitivity of the photo-physical properties of organometallic complexes to small chemical changes
• Electronic correlations in organometallic complexes