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Electron and hole trapping in polycrystalline metal oxide materials

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JournalProceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
DatePublished - 8 Jul 2011
Issue number2131
Volume467
Number of pages11
Pages (from-to)2043-2053
Original languageEnglish

Abstract

Electron and hole trapping by grain boundaries and dislocations in polycrystalline materials is important for wide ranging technological applications such as solar cells, microelectronics, photo-catalysts and rechargeable batteries. In this article, we first give an overview of the computational and methodological challenges involved in modelling such effects. This is followed by a discussion of two recent studies we have made on electron/hole trapping in wide gap insulators. The results suggest that such effects can be important for many applications which we discuss. These computationally demanding calculations have made extensive use of both the HPCx and HECToR services.

    Research areas

  • polycrystallinity, metal-oxide, electron trapping, hole trapping, density functional theory, GRAIN-BOUNDARIES, IONIC-CRYSTALS, MGO, SEMICONDUCTORS, SURFACE, DISLOCATIONS, SIMULATION, INTERFACES, PROSPECTS, CERAMICS

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