Models of organometallic complexes for optoelectronic applications

TL;DR

This paper reviews theoretical approaches to understanding the excited state properties of organometallic complexes, which are crucial for improving their performance in optoelectronic devices like OLEDs and OPVs.

Contribution

It compares first principles atomistic models and effective Hamiltonian models for analyzing organometallic complexes in optoelectronic applications.

Findings

Determines the nature of the emitting state

Predicts charge injection and excitations

Explains device performance sensitivity

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.