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

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