Evolutionary structure prediction and electronic properties of indium oxide nanoclusters

Aron Walsh, Scott 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 In2O3, 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 2O3)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 In2O 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 Aug 14

Fingerprint

Indium
Nanoclusters
nanoclusters
Electronic properties
indium oxides
Electron affinity
indium
Ionization potential
Molecular mass
predictions
electronics
Optoelectronic devices
Oxides
symmetry
optoelectronic devices
electron affinity
ionization potentials
affinity
bubbles
costs

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{6956007ab7bf48c08408f57c1f38466c,
title = "Evolutionary structure prediction and electronic properties of indium oxide nanoclusters",
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 In2O3, 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 2O3)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 In2O 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.",
author = "Aron Walsh and Woodley, {Scott M.}",
year = "2010",
month = "8",
day = "14",
doi = "10.1039/c0cp00056f",
language = "English",
volume = "12",
pages = "8446--8453",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "30",

}

Evolutionary structure prediction and electronic properties of indium oxide nanoclusters. / Walsh, Aron; Woodley, Scott M.

In: Physical Chemistry Chemical Physics, Vol. 12, No. 30, 14.08.2010, p. 8446-8453.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Evolutionary structure prediction and electronic properties of indium oxide nanoclusters

AU - Walsh, Aron

AU - Woodley, Scott M.

PY - 2010/8/14

Y1 - 2010/8/14

N2 - 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 In2O3, 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 2O3)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 In2O 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.

AB - 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 In2O3, 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 2O3)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 In2O 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.

UR - http://www.scopus.com/inward/record.url?scp=77954962460&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77954962460&partnerID=8YFLogxK

U2 - 10.1039/c0cp00056f

DO - 10.1039/c0cp00056f

M3 - Article

VL - 12

SP - 8446

EP - 8453

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 30

ER -