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Title: Atomistic modelling of titania grown using PVD methods
Authors: Blackwell, Sabrina
Smith, Roger
Kenny, Steven D.
Walls, Michael
Keywords: Thin film
Ion assist
Dye-sensitised solar cells
Issue Date: 2012
Publisher: © IEEE
Citation: BLACKWELL, S. ... et al., 2012. Atomistic modelling of titania grown using PVD methods. IN: Proceedings of the 38th IEEE Photovoltaic Specialists Conference (PVSC), Austin, Texas, USA, 3-8 June 2012, pp. 2306 - 2310.
Abstract: Results are presented for the atomistic modelling of titania growth, specifically the rutile {110} surface. Long time scale dynamics techniques are used to model the growth of thin films at realistic growth rates. Between deposition events, the system is evolved through an on-the-fly Kinetic Monte Carlo (otf-KMC) method, finding diffusion pathways and barrier heights without any prior knowledge of transitions. Otf-KMC allows thorough investigation of transitions and barriers observed during the film growth, giving a deeper understanding of growth mechanisms. An important rutile growth mechanism observed during all simulations, involves the upward diffusion of Ti interstitials below an O rich surface, with a barrier of 0.61 eV. The energy required for a single O ad-atom to diffuse on the surface is higher (between 0.65 eV - 0.85 eV). Methods used also allow examination of the effects of varying the experimental parameters, such as substrate bias, plasma density and stoichiometry of the deposited material. Conclusions drawn from the film growth suggest that the evaporation process produces an incomplete structure with voids, which is interesting for dye cell use. The inclusion of a low energy ion-beam assist does however add enough kinetic energy to the substrate to enable the completion and densification of layers, producing a film with greater crystallinity. The sputtering process produces highly crystalline growth, which is useful for anti-reflection coatings.
Description: This conference paper [© IEEE] is also available at: http://www.ieee.org/conferences_events/. Personal use of this material is permitted. However, permission to reprint/republish this material for advertising or promotional purposes or for creating new collective works for resale or redistribution to servers or lists, or to reuse any copyrighted component of this work in other works must be obtained from the IEEE.
Version: Accepted for publication
DOI: 10.1109/PVSC.2012.6318059
URI: https://dspace.lboro.ac.uk/2134/11616
Publisher Link: http://dx.doi.org/10.1109/PVSC.2012.6318059
ISBN: 9781467300643
Appears in Collections:Conference Papers and Presentations (Maths)

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