Scanlon, DO; Walsh, A; Watson, GW; (2009) Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis. CHEM MATER , 21 (19) 4568 - 4576. 10.1021/cm9015113.
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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 similar to 3.1 eV and a direct optical band gap of similar to 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.
|Title:||Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis|
|Keywords:||AUGMENTED-WAVE METHOD, ELECTRONIC-STRUCTURE, AB-INITIO, DELAFOSSITE STRUCTURE, THIN-FILMS, ELECTRICAL-CONDUCTION, CUPROUS DELAFOSSITES, DEFECT MECHANISMS, OXYGEN VACANCIES, CUALO2|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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