Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: From delafossite to wurtzite

David O. Scanlon, Aron Walsh

Research output: Contribution to journalArticle

7 Citations (Scopus)


The cuprous oxide based ternary delafossite semiconductors have been well studied in the context of p-type transparent conducting oxides. CuAlO2, CuGaO2 and CuInO2 represent a homologous series where the electronic properties can be tuned over a large range. The optical transparency of these materials has been associated with dipole forbidden transitions, which are related to the linear O-Cu-O coordination motif. The recent demonstration that these materials can be synthesized in tetrahedral structures (wurtzite analogues of the chalcopyrite lattice) opens up a new vista of applications. We investigate the underlying structure-property relationships (for Group 3 and 13 metals), from the perspective of first-principles materials modelling, towards developing earth-abundant photoactive metal oxides. All materials studied possess indirect fundamental band gaps ranging from 1 to 2 eV, which are smaller than their delafossite counterparts, although in all cases the difference between direct and indirect band gaps is less than 0.03eV.

Original languageEnglish
Pages (from-to)702-706
Number of pages5
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Publication statusPublished - 2015 Jan 1


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Metals and Alloys
  • Materials Chemistry

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