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Publication

Title:Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis
Authors:Scanlon D.O., Walsh A. and Watson G.W., 2009
Abstract: 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.
ICHEC Project:Electronic Structure Studies of Transparent Semiconductors
Publication:Chemistry of Materials (2009) 21:4568-4576
URL: http://dx.doi.org/10.1021/cm9015113
Status: Published

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