Monday, May 24, 2010

A spherical cow model for organometallics?

As discussed in many other posts on this blog, organometallic complexes, exhibit rich photophysics and find application in a new generation of plastic LEDs and photovoltaic cells. To what extent do chemical and structural details matter?

Anthony Jacko, Ben Powell, and I just completed a paper which considers a simple model effective Hamiltonian which may describe the essential states and their interactions.

A key issue for OLED materials is the character of the emitting state, particularly to what extent it is centred on the organic ligands (LC) versus a metal-to-ligand charge transfer (MLCT) state. We identify the key parameters that determine this character.

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