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 journalArticlepeer-review

11 Scopus citations

Abstract

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
Volume71
DOIs
StatePublished - 2015

Bibliographical note

Publisher Copyright:
© 2015.

Keywords

  • first-principles materials modelling
  • polymorphs
  • semiconductors
  • solar energy
  • structure-property relationships

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