Oxidation of GaN: An ab initio thermodynamic approach

Adam J. Jackson, Aron Walsh

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

GaN is a wide-band-gap semiconductor used in high-efficiency light-emitting diodes and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapor phase, and oxygen may be included at this stage. Oxidation represents a potential path for tuning its properties without introducing more exotic elements or extreme processing conditions. In this work, ab initio computational methods are used to examine the energy potentials and electronic properties of different extents of oxidation in GaN. Solid-state vibrational properties of Ga, GaN, Ga2O3, and a single substitutional oxygen defect have been studied using the harmonic approximation with supercells. A thermodynamic model is outlined which combines the results of ab initio calculations with data from experimental literature. This model allows free energies to be predicted for arbitrary reaction conditions within a wide process envelope. It is shown that complete oxidation is favorable for all industrially relevant conditions, while the formation of defects can be opposed by the use of high temperatures and a high N2:O2 ratio.

Original languageEnglish
Article number165201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number16
DOIs
Publication statusPublished - 2013 Oct 11

Fingerprint

Thermodynamics
Oxidation
thermodynamics
oxidation
Oxygen
Defects
defects
oxygen
Computational methods
Potential energy
Electronic properties
Free energy
Light emitting diodes
Solar cells
purity
envelopes
light emitting diodes
Tuning
solar cells
potential energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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Oxidation of GaN : An ab initio thermodynamic approach. / Jackson, Adam J.; Walsh, Aron.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 88, No. 16, 165201, 11.10.2013.

Research output: Contribution to journalArticle

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AB - GaN is a wide-band-gap semiconductor used in high-efficiency light-emitting diodes and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapor phase, and oxygen may be included at this stage. Oxidation represents a potential path for tuning its properties without introducing more exotic elements or extreme processing conditions. In this work, ab initio computational methods are used to examine the energy potentials and electronic properties of different extents of oxidation in GaN. Solid-state vibrational properties of Ga, GaN, Ga2O3, and a single substitutional oxygen defect have been studied using the harmonic approximation with supercells. A thermodynamic model is outlined which combines the results of ab initio calculations with data from experimental literature. This model allows free energies to be predicted for arbitrary reaction conditions within a wide process envelope. It is shown that complete oxidation is favorable for all industrially relevant conditions, while the formation of defects can be opposed by the use of high temperatures and a high N2:O2 ratio.

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