Evolutionary structure prediction and electronic properties of indium oxide nanoclusters

Aron Walsh, S M Woodley

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Indium sesquioxide is widely used as a transparent conducting oxide in modern optoelectronic devices; the rising cost of indium has generated interest in the nanoscale properties of In(2)O(3), and questions arise as to the nature of its physicochemical properties below the bulk regime. We report the stable and metastable stoichiometric clusters of (In(2)O(3))(n), where n = 1-10, as predicted from an evolutionary search within the classical interatomic potential and quantum density functional energy landscapes. In contrast to the paradigm set by ZnO, which favours high symmetry bubble-like structures, the In(2)O(3) nanoclusters are found to tend towards dense, low symmetry structures approaching the bulk system at remarkably small molecular masses. Electronic characterisation is performed at the hybrid density functional and many-body GW levels to obtain accurate predictions of the spectroscopic properties, with mean values of the ionisation potentials and electron affinities calculated as 7.7 and 1.7 eV, respectively.
Original languageEnglish
Pages (from-to)8446-8453
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number30
DOIs
Publication statusPublished - 2010

Keywords

  • genetic algorithm
  • transparent conducting oxides
  • semiconductors
  • basis-set
  • wave
  • total-energy calculations
  • nanoparticles

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