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Erschienen in:
Organometallic Versus Organic Molecules for Energy Conversion in Organic Light-Emitting Diodes and Solar Cells Kapitel lesen Erstes Kapitel lesen

2015 | OriginalPaper | Buchkapitel

2. Density Functional Theory in the Design of Organometallics for Energy Conversion

verfasst von : Gemma R. Freeman, J. A. Gareth Williams

Erschienen in: Organometallics and Related Molecules for Energy Conversion

Verlag: Springer Berlin Heidelberg

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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).

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Vorheriges Kapitel Organometallic Versus Organic Molecules for Energy Conversion in Organic Light-Emitting Diodes and Solar Cells
Nächstes Kapitel First-Row Transition Metal Complexes for the Conversion of Light into Electricity and Electricity into Light
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Metadaten
Titel
Density Functional Theory in the Design of Organometallics for Energy Conversion
verfasst von
Gemma R. Freeman
J. A. Gareth Williams
Copyright-Jahr
2015
Verlag
Springer Berlin Heidelberg
Buch
Organometallics and Related Molecules for Energy Conversion

Print ISBN: 978-3-662-46053-5

Electronic ISBN: 978-3-662-46054-2

Copyright-Jahr: 2015

DOI
https://doi.org/10.1007/978-3-662-46054-2_2