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Understanding the p-type conduction properties of the transparent conducting oxide CuBO(2): a density functional theory analysis


Reference:

Scanlon, D. O., Walsh, A. and Watson, G. W., 2009. Understanding the p-type conduction properties of the transparent conducting oxide CuBO(2): a density functional theory analysis. Chemistry of Materials, 21 (19), pp. 4568-4576.

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Official URL:

http://dx.doi.org/10.1021/cm9015113

Abstract

Discovering new candidate p-type transparent conducting oxides has become a major goal for material scientists. Recently delafossite CuBO(2) 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 CuBO(2), 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.

Details

Item Type Articles
CreatorsScanlon, D. O., Walsh, A. and Watson, G. W.
DOI10.1021/cm9015113
Uncontrolled Keywordselectrical-conduction, delafossite, structure, oxygen vacancies, thin-films, defect mechanisms, cualo2, augmented-wave method, cuprous delafossites, electronic-structure, ab-initio
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code23991

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