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

D O Scanlon, Aron Walsh, G W Watson

Research output: Contribution to journalArticle

84 Citations (Scopus)

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

Keywords

  • electrical-conduction
  • delafossite
  • structure
  • oxygen vacancies
  • thin-films
  • defect mechanisms
  • cualo2
  • augmented-wave method
  • cuprous delafossites
  • electronic-structure
  • ab-initio

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