Understanding the p-type conduction properties of the transparent conducting oxide cuBO2: A density functional theoryanalysis

David O. Scanlon, Aron Walsh, Graeme W. Watson

Research output: Contribution to journalArticle

80 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4568-4576
Number of pages9
JournalChemistry of Materials
Volume21
Issue number19
DOIs
Publication statusPublished - 2009 Oct 13

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Oxides
Optical band gaps
Valence bands
Coulomb interactions
Band structure
Transparency
Light absorption
Electronic structure
Density functional theory
Energy gap
Geometry
Temperature
Electric Conductivity

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

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Understanding the p-type conduction properties of the transparent conducting oxide cuBO2 : A density functional theoryanalysis. / Scanlon, David O.; Walsh, Aron; Watson, Graeme W.

In: Chemistry of Materials, Vol. 21, No. 19, 13.10.2009, p. 4568-4576.

Research output: Contribution to journalArticle

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