Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

Aron Walsh, C R A Catlow

Research output: Contribution to journalArticle

115 Citations (Scopus)

Abstract

Indium sesquioxide is a transparent conducting oxide material widely used in photovoltaic and solid-state lighting devices. We report a study of the surface properties of the thermodynamically stable bixbyite phase of In(2)O(3) using density functional theory. The surface energies follow the order gamma(100) > gamma(110) > gamma(111), with the charge neutral (111) termination being the lowest energy cleavage plane. The surface work functions (vertical ionisation potentials) are calculated using a non-local hybrid density functional, and show good agreement with recent experimental measurements. Finally, SnO(2) doping of the (111) surface is presented, where the Sn substitutions are more favourable on the surface sites and the excess electrons are delocalised amongst the In(2)O(3) conduction states; the enthalpy of solution is estimated to be 60 kJ mol(-1).
Original languageEnglish
Pages (from-to)10438-10444
Number of pages7
JournalJournal of Materials Chemistry
Volume20
Issue number46
DOIs
Publication statusPublished - 2010

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Indium
Density functional theory
Oxides
Ionization potential
Interfacial energy
Surface properties
Enthalpy
Substitution reactions
Lighting
Doping (additives)
Electrons
indium oxide

Keywords

  • oxygen-vacancies
  • electrical-properties
  • chemistry
  • in2o3
  • transparent conducting oxides
  • band-gaps
  • crystal-surfaces
  • augmented-wave method
  • exchange
  • energy

Cite this

Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory. / Walsh, Aron; Catlow, C R A.

In: Journal of Materials Chemistry, Vol. 20, No. 46, 2010, p. 10438-10444.

Research output: Contribution to journalArticle

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N2 - Indium sesquioxide is a transparent conducting oxide material widely used in photovoltaic and solid-state lighting devices. We report a study of the surface properties of the thermodynamically stable bixbyite phase of In(2)O(3) using density functional theory. The surface energies follow the order gamma(100) > gamma(110) > gamma(111), with the charge neutral (111) termination being the lowest energy cleavage plane. The surface work functions (vertical ionisation potentials) are calculated using a non-local hybrid density functional, and show good agreement with recent experimental measurements. Finally, SnO(2) doping of the (111) surface is presented, where the Sn substitutions are more favourable on the surface sites and the excess electrons are delocalised amongst the In(2)O(3) conduction states; the enthalpy of solution is estimated to be 60 kJ mol(-1).

AB - Indium sesquioxide is a transparent conducting oxide material widely used in photovoltaic and solid-state lighting devices. We report a study of the surface properties of the thermodynamically stable bixbyite phase of In(2)O(3) using density functional theory. The surface energies follow the order gamma(100) > gamma(110) > gamma(111), with the charge neutral (111) termination being the lowest energy cleavage plane. The surface work functions (vertical ionisation potentials) are calculated using a non-local hybrid density functional, and show good agreement with recent experimental measurements. Finally, SnO(2) doping of the (111) surface is presented, where the Sn substitutions are more favourable on the surface sites and the excess electrons are delocalised amongst the In(2)O(3) conduction states; the enthalpy of solution is estimated to be 60 kJ mol(-1).

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