Polymorphism of indium oxide

Materials physics of orthorhombic In 2O3

Aron Walsh, David O. Scanlon

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Indium sesquioxide is the most widely used conductive oxide for optoelectronic applications. The isolation of a novel orthorhombic phase of In2O3 at ambient pressures opens a new avenue for tuning the materials properties. Through an explicit comparison of the stable bixbyite and metastable orthorhombic phases of In2O3, using a hybrid density functional theory approach, we assess the impact of the loss of inversion symmetry and the distortion of the oxide sublattice on the electronic and defect structure. The band structure of the orthorhombic phase retains the key features of a transparent conductive oxide, with a large separation between the fundamental and optical band gaps. The dominant point defect - the oxygen vacancy - shows similar behavior in both phases with the coexistence of a localized defect wave function in the neutral state and a resonant transition level to the positively charged state. The natural valence band alignment between the cubic and orthorhombic phases is estimated to be 0.22 eV.

Original languageEnglish
Article number161201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number16
DOIs
Publication statusPublished - 2013 Oct 9

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polymorphism
Polymorphism
indium oxides
Indium
Oxides
Physics
physics
oxides
Metastable phases
Defect structures
Optical band gaps
defects
Point defects
Oxygen vacancies
Wave functions
Valence bands
Optoelectronic devices
Band structure
point defects
sublattices

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "Indium sesquioxide is the most widely used conductive oxide for optoelectronic applications. The isolation of a novel orthorhombic phase of In2O3 at ambient pressures opens a new avenue for tuning the materials properties. Through an explicit comparison of the stable bixbyite and metastable orthorhombic phases of In2O3, using a hybrid density functional theory approach, we assess the impact of the loss of inversion symmetry and the distortion of the oxide sublattice on the electronic and defect structure. The band structure of the orthorhombic phase retains the key features of a transparent conductive oxide, with a large separation between the fundamental and optical band gaps. The dominant point defect - the oxygen vacancy - shows similar behavior in both phases with the coexistence of a localized defect wave function in the neutral state and a resonant transition level to the positively charged state. The natural valence band alignment between the cubic and orthorhombic phases is estimated to be 0.22 eV.",
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Polymorphism of indium oxide : Materials physics of orthorhombic In 2O3. / Walsh, Aron; Scanlon, David O.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 88, No. 16, 161201, 09.10.2013.

Research output: Contribution to journalArticle

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