Density Functional Theory in the Design of Organometallics for Energy Conversion

Abstract

Theoretical methods based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are increasingly used to rationalise the excited-state properties of metal complexes and to help guide the design of new materials. This chapter provides a brief introduction of the background to such methods, highlighting some of the features that need to be considered, such as the ability of functionals to deal with charge-transfer states and the challenges associated with triplet-state calculations. Examples are drawn from recent studies on (1) the ground-state and light absorption properties of ruthenium(II) complexes as sensitisers for dye-sensitised solar cells (DSSCs) and (2) the triplet excited states of luminescent platinum(II) complexes that are potential phosphors for organic light-emitting diodes (OLEDs).