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Controlling the Conductivity in Oxide Semiconductors

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Functional Metal Oxide Nanostructures

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 149))

Abstract

Controlling the electrical conductivity in oxide thin films and nanostructures is an important step toward their application in electronics and optoelectronics. Despite recent progress in growth and characterization, the causes of the often-observed unintentional conductivity in oxide semiconductors are still under debate. This chapter focuses on the theory of native defects and doping in oxide semiconductors such as ZnO, SnO2, and TiO2, from the perspective of first-principles calculations based on density functional theory, the DFT + U, and hybrid functionals. The possible causes of unintentional n-type conductivity and the prospects of achieving p-type doping are addressed. In the case of ZnO and SnO2, it is found that the unintentional conductivity is not due to oxygen vacancies or cation interstitials, but rather to the incorporation of donor impurities, with hydrogen being a likely candidate. In the case of TiO2, it is found that oxygen vacancies are shallow donors, but their formation energy is low only in extreme oxygen-poor conditions. Although the calculations were aimed at understanding the behavior of defects and impurities in bulk single crystals, the main results and conclusions are expected to be valid for thin films and nanostructures.

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Acknowledgments

This work was supported by the NSF MRSEC Program under award No. DMR05-20415 and by Saint-Gobain Research. Collaborations with M. D. McCluskey, M. Scheffler, A. K. Singh, N. Umezawa, P. Rinke, G. Kresse are gratefully acknowledged.

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Authors and Affiliations

  1. Materials Department, University of California, Santa Barbara, CA, USA

    A. Janotti, J. B. Varley, J. L. Lyons & C. G. Van de Walle

  2. Department of Physics, University of California, Santa Barbara, CA, USA

    J. B. Varley

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  1. A. Janotti
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  2. J. B. Varley
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  4. C. G. Van de Walle
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Correspondence to A. Janotti .

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Editors and Affiliations

  1. , Dept. Materials Science & Engineering, University of California, Berkeley, Berkeley, 94270-1760, California, USA

    Junqiao Wu

  2. , Energy Storage & Conversion Materials, GE Global Research, Research Circle 1, Niskayuna, 12309, New York, USA

    Jinbo Cao

  3. , Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, 11973, New York, USA

    Wei-Qiang Han

  4. , Materials Department, University of California, Santa Barbara, Santa Barbara, 93106-5050, New York, USA

    Anderson Janotti

  5. , Almaden Research Center, IBM Research Division, Harry Road 650, San Jose, 95120-6099, New York, USA

    Ho-Cheol Kim

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Janotti, A., Varley, J.B., Lyons, J.L., Van de Walle, C.G. (2012). Controlling the Conductivity in Oxide Semiconductors. In: Wu, J., Cao, J., Han, WQ., Janotti, A., Kim, HC. (eds) Functional Metal Oxide Nanostructures. Springer Series in Materials Science, vol 149. Springer, New York, NY. https://doi.org/10.1007/978-1-4419-9931-3_2

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