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Electronic Properties of Alumina/Titania Mixed Oxides and Interfacial Surface Models: A Theoretical Analysis

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Abstract

Alumina is a common contaminate of titania, which is found in paints and food additives. Recently, thin films of rutile TiO2 grown on sapphire (α-Alumina) have received attention for possible use in electronic and optical devices.1-3 However, the alumina-titania interface has not been well characterized. In this work we report an extensive analysis of the alumina-titania interfacial relationship. Using existing structural data4, models of common alumina and titania surfaces have been constructed. The model used maximizes the commensurability between the two structures. Semi-empirical/tight binding calculations have been employed to examine the monolayer as well as the interfacial electronic properties in terms of chemical interaction potential and stability.

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Acknowledgments

The authors would like to thank Akzo Chemical Inc. for financial support of this project. Thanks go to Russ DiFlavia and Feng Chen for their technical assistance. Thanks are also due to the undergraduates who participated in this work, Ed DiRomaldo and Nina Bubernak.

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Authors and Affiliations

  1. Department of Chemistry, Temple University, Philadelphia, PA, USA

    S.A. Jansen, S.A. Grabania & N.M. Buecheler

  2. Akzo Chemical Inc., Dobbs Ferry, NY, USA

    G. Whitwell

Authors
  1. S.A. Jansen
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  2. S.A. Grabania
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  3. N.M. Buecheler
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  4. G. Whitwell
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Jansen, S., Grabania, S., Buecheler, N. et al. Electronic Properties of Alumina/Titania Mixed Oxides and Interfacial Surface Models: A Theoretical Analysis. MRS Online Proceedings Library 291, 227–232 (1992). https://doi.org/10.1557/PROC-291-227

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  • DOI: https://doi.org/10.1557/PROC-291-227

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