Modelling of electron and hole trapping in oxides

doi:10.1088/0965-0393/17/8/084004

Modelling of electron and hole trapping in oxides

A L Shluger et al 2009 Modelling Simul. Mater. Sci. Eng. 17 084004 (21pp) doi: 10.1088/0965-0393/17/8/084004

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A L Shluger^1,2, K P McKenna^1,2, P V Sushko^1,2, D Muñoz Ramo^1,3 and A V Kimmel^1,4
¹ Department of Physics and Astronomy and the London Centre for Nanotechnology, University College London, Gower Street, London, WC1E 6BT, UK
² World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University, 2-1-1, Katahira, Aoba-ku, Sendai 980-8577, Japan
³ Current address: Department of Earth Sciences, University College London, Gower Street, London, WC1E 6BT, UK.
⁴ Current address: London Centre for Nanotechnology, University College London, 17-19 Gordon Street, London, WC1H 0AH, UK.
E-mail: a.shluger@ucl.ac.uk

Abstract. We critically review several examples of successful modelling of electron and hole trapping in metal oxides, which demonstrate a breadth of polaronic behaviour. The examples range from self-trapping in the perfect lattice to trapping by structural defects and impurities and illustrate the important phenomenon of charge localization. We present recent results in four different systems: nanoporous mayenite, amorphous SiO₂, crystalline hafnia and MgO surfaces and interfaces. The complex nature of charge trapping and polaronic behaviour in these systems can go beyond traditional cases and illustrate the different challenges involved.

Print publication: Issue 8 (December 2009)
Received 6 July 2009, in final form 12 October 2009
Published 23 November 2009

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Modelling of electron and hole trapping in oxides

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