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Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

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    Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis
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    † School of Chemistry, Trinity College Dublin, Dublin 2, Ireland
    ‡ Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
    *Corresponding authors. E-mail: [email protected]; [email protected]
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    Chemistry of Materials

    Cite this: Chem. Mater. 2009, 21, 19, 4568–4576
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    https://doi.org/10.1021/cm9015113
    Published September 2, 2009
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    Discovering new candidate p-type transparent conducting oxides has become a major goal for material scientists. Recently delafossite CuBO2 has been proposed as a promising candidate, showing good room temperature electrical conductivity and excellent transparency [Appl. Phys. Lett.2007, 91, 092123]. In this article we report a density functional theory investigation of CuBO2, examining the geometry and electronic structure using GGA corrected for on-site Coulomb interactions (GGA + U) and a hybrid density functional (HSE06). From analysis of the calculated band structure, density of states, and optical absorption, we predict an indirect fundamental band gap of ∼3.1 eV and a direct optical band gap of ∼3.6 eV. The hole effective mass at the valence band maximum indicates the potential for good p-type conductivity, consistent with the reported experimental results. These results are discussed in relation to other delafossite oxides.

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    Cite this: Chem. Mater. 2009, 21, 19, 4568–4576
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    https://doi.org/10.1021/cm9015113
    Published September 2, 2009
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