Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures

de Carvalho, Luiz Cláudio; Schleife, André; Furthmüller, Jürgen; Bechstedt, Friedhelm

doi:10.1103/PhysRevB.85.115121

Title: Distribution of cations in wurtzitic In_xGa_1-xN and In_xAl_1-xN alloys: Consequences for energetics and quasiparticle electronic structures

Abstract

The ternary, isostructural, wurtzite-derived group-III mononitride alloys In_xGa_1-xN andIn_xAl_1-xN are reexamined within a cluster expansion approach. Using density functional theory together with the AM05 exchange-correlation functional, the total energies and the optimized atomic geometries of all 22 clusters classes of the cluster expansion for each material system are calculated. The computationally demanding calculation of the corresponding quasiparticle electronic structures is achieved for all cluster classes by means of a recently developed scheme to approximately solve the quasiparticle equation based on the HSE06 hybrid functional and the G₀W₀ approach. Using two different alloy statistics, the configurational averages for the lattice parameters, the mixing enthalpies, and the bulk moduli are calculated. The composition-dependent electronic structures of the alloys are discussed based on configurationally averaged electronic states, band gaps, and densities of states. Ordered cluster arrangements are found to be energetically rather unfavorable, however, they possess the smallest energy gaps and, hence, contribute to light emission. The influence of the alloy statistics on the composition dependencies and the corresponding bowing parameters of the band gaps is found to be significant and should, hence, lead to different signatures in the optical-absorption or -emission spectra.

Authors:: de Carvalho, Luiz Cláudio; Schleife, André; Furthmüller, Jürgen; Bechstedt, Friedhelm

Publication Date:: Tue Mar 27 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098590

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 85 Journal Issue: 11; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    de Carvalho, Luiz Cláudio, Schleife, André, Furthmüller, Jürgen, and Bechstedt, Friedhelm. Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.115121.

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                    de Carvalho, Luiz Cláudio, Schleife, André, Furthmüller, Jürgen, & Bechstedt, Friedhelm. Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures.  United States.  https://doi.org/10.1103/PhysRevB.85.115121

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                    de Carvalho, Luiz Cláudio, Schleife, André, Furthmüller, Jürgen, and Bechstedt, Friedhelm. Tue .  
"Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures".  United States.  https://doi.org/10.1103/PhysRevB.85.115121.

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@article{osti_1098590,

  title        = {Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures},

  author       = {de Carvalho, Luiz Cláudio and Schleife, André and Furthmüller, Jürgen and Bechstedt, Friedhelm},

  abstractNote = {The ternary, isostructural, wurtzite-derived group-III mononitride alloys InxGa1-xN andInxAl1-xN are reexamined within a cluster expansion approach. Using density functional theory together with the AM05 exchange-correlation functional, the total energies and the optimized atomic geometries of all 22 clusters classes of the cluster expansion for each material system are calculated. The computationally demanding calculation of the corresponding quasiparticle electronic structures is achieved for all cluster classes by means of a recently developed scheme to approximately solve the quasiparticle equation based on the HSE06 hybrid functional and the G₀W₀ approach. Using two different alloy statistics, the configurational averages for the lattice parameters, the mixing enthalpies, and the bulk moduli are calculated. The composition-dependent electronic structures of the alloys are discussed based on configurationally averaged electronic states, band gaps, and densities of states. Ordered cluster arrangements are found to be energetically rather unfavorable, however, they possess the smallest energy gaps and, hence, contribute to light emission. The influence of the alloy statistics on the composition dependencies and the corresponding bowing parameters of the band gaps is found to be significant and should, hence, lead to different signatures in the optical-absorption or -emission spectra.},

  doi          = {10.1103/PhysRevB.85.115121},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 11,

  volume       = 85,

  place        = {United States},

  year         = {Tue Mar 27 00:00:00 EDT 2012},

  month        = {Tue Mar 27 00:00:00 EDT 2012}

}

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Title: Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures

Abstract

Citation Formats

Optical Properties of Strained AlGaN and GaInN on GaN journal, February 1997

First-principles calculation of the thermodynamics of In x Ga 1 − x N alloys: Effect of lattice vibrations journal, June 2006

Quasichemical approximation in binary alloys journal, September 1987

Screened hybrid density functionals applied to solids journal, April 2006

Detailed analysis of the dielectric function for wurtzite InN and In-rich InAlN alloys journal, January 2006

Band parameters for nitrogen-containing semiconductors journal, September 2003

Properties of Ga 1- x In x N Films Prepared by MOVPE journal, August 1989

Density-functional theory applied to phase transformations in transition-metal alloys journal, April 1983

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

A simple approach to heterojunctions journal, January 1977

Ordering in ternary nitride semiconducting alloys journal, January 2012

Die Konstitution der Mischkristalle und die Raumf�llung der Atome journal, January 1921

Energy barriers and interface states at heterojunctions journal, February 1979

Electronic and optical properties of Mg x Zn 1− x O and Cd x Zn 1− x O from ab initio calculations journal, August 2011

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

First-principles calculation of temperature-composition phase diagrams of semiconductor alloys journal, April 1990

Unusual properties of the fundamental band gap of InN journal, May 2002

Luminescences from localized states in InGaN epilayers journal, May 1997

Determination of the band-gap energy of Al1−xInxN grown by metal–organic chemical-vapor deposition journal, August 1997

Theory of semiconductor heterojunctions: The role of quantum dipoles journal, October 1984

X-ray Diffraction Study of Composition Inhomogeneities in Ga1-xInxN Thin Layers journal, October 2001

Modeling the compositional instability in wurtzite Ga 1 − x In x N journal, February 2008

Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys journal, June 2004

Origin of localized excitons in In-containing three-dimensional bulk (Al,In,Ga)N alloy films probed by time-resolved photoluminescence and monoenergetic positron annihilation techniques journal, May 2007

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

The Blue Laser Diode book, January 1997

Composition fluctuation in InGaN quantum wells made from molecular beam or metalorganic vapor phase epitaxial layers journal, June 2002

Phase separation in InGaN grown by metalorganic chemical vapor deposition journal, January 1998

First-principles calculations of gap bowing in In x Ga 1 − x N and In x Al 1 − x N alloys: Relation to structural and thermodynamic properties journal, February 2002

InGaN: An overview of the growth kinetics, physical properties and emission mechanisms journal, January 2008

Chemical ordering in wurtzite InxGa1−xN layers grown on (0001) sapphire by metalorganic vapor phase epitaxy journal, April 1998

Compositional inhomogeneity and immiscibility of a GaInN ternary alloy journal, August 1997

Accurate band gaps of AlGaN, InGaN, and AlInN alloys calculations based on LDA-1/2 approach journal, April 2011

When group-III nitrides go infrared: New properties and perspectives journal, July 2009

Valence band density of states of zinc-blende and wurtzite InN from x-ray photoemission spectroscopy and first-principles calculations journal, March 2008

Growth of In-Rich In x Al1−x N Films on (0001) Sapphire by RF-MBE and their Properties journal, September 2007

First-principles calculations of the thermodynamic and structural properties of strained In x Ga 1 − x N and Al x Ga 1 − x N alloys journal, July 2000

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N journal, July 2010

Photoluminescence of InGaN films grown at high temperature by metalorganic vapor phase epitaxy journal, October 1991

Valence-band splittings in cubic and hexagonal AlN, GaN, and InN journal, December 2010

Origin of defect-insensitive emission probability in In-containing (Al,In,Ga)N alloy semiconductors journal, September 2006

Limits and accuracy of valence force field models for In x Ga 1 − x N alloys journal, February 2001

MOVPE of GaInN heterostructures and quantum wells journal, June 1998

Phase stability, chemical bonds, and gap bowing of In x Ga 1 − x N alloys: Comparison between cubic and wurtzite structures journal, July 2006

X‐Ray Measurement of Order in Single Crystals of Cu 3 Au journal, January 1950

Effect of composition on the band gap of strained InxGa1−xN alloys journal, April 2003

Optical properties of InxGa1−xN alloys grown by metalorganic chemical vapor deposition journal, October 1998

Research challenges to ultra-efficient inorganic solid-state lighting journal, December 2007

Band Gap of Hexagonal InN and InGaN Alloys journal, December 2002

III–V nitride based light-emitting devices journal, April 1997

Preparation and optical properties of Ga 1− x In x N thin films journal, August 1975

Phase separation and ordering in InGaN alloys grown by molecular beam epitaxy journal, August 1998

Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N journal, May 2008

Cubic inclusions in hexagonal AlN, GaN, and InN: Electronic states journal, September 2011

Solid phase immiscibility in GaInN journal, October 1996

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)] journal, December 2006

Band Gap of InN and In-Rich InxGa1?xN alloys (0.36 < x < 1) journal, April 2002

Structural analysis of InGaN epilayers journal, July 2001

Ab-initio theory of semiconductor band structures: New developments and progress journal, August 2009

The Compressibility of Media under Extreme Pressures journal, September 1944

Gap bowing and Stokes shift in InxGa1−xN alloys: First-principles studies journal, February 2002

Electronic excitations: density-functional versus many-body Green’s-function approaches journal, June 2002

Size effects in band gap bowing in nitride semiconducting alloys journal, April 2011

Energy bandgap bowing of InAlN alloys studied by spectroscopic ellipsometry journal, May 2008

Functional designed to include surface effects in self-consistent density functional theory journal, August 2005

Compositional modulation in journal, April 2006

Phase separation in InGaN/GaN multiple quantum wells journal, April 1998

Quasiparticle band structure based on a generalized Kohn-Sham scheme journal, September 2007

Phase diagram, chemical bonds, and gap bowing of cubic InxAl1−xN alloys: Ab initio calculations journal, December 2002

Crystal structure refinement of AlN and GaN journal, September 1977

Influence of indium clustering on the band structure of semiconducting ternary and quaternary nitride alloys journal, August 2009

Compositional dependence of the strain-free optical band gap in InxGa1−xN layers journal, April 2001

Metalorganic Molecular Beam Epitaxy of InGaN Layers and Their Optical Properties journal, November 1999

The composition dependence of the InxGa1−xN bandgap journal, August 2004

Optical properties and electronic structure of InN and In-rich group III-nitride alloys journal, August 2004

Dielectric function and optical properties of Al-rich AlInN alloys pseudomorphically grown on GaN journal, August 2010

Title: Distribution of cations in wurtzitic In_xGa_1-xN and In_xAl_1-xN alloys: Consequences for energetics and quasiparticle electronic structures

Optical Properties of Strained AlGaN and GaInN on GaN
journal, February 1997

First-principles calculation of the thermodynamics of ${In}_{x} {Ga}_{1 - x} N$ alloys: Effect of lattice vibrations
journal, June 2006

Quasichemical approximation in binary alloys
journal, September 1987

Screened hybrid density functionals applied to solids
journal, April 2006

Detailed analysis of the dielectric function for wurtzite InN and In-rich InAlN alloys
journal, January 2006

Band parameters for nitrogen-containing semiconductors
journal, September 2003

Properties of Ga _{1- x} In _x N Films Prepared by MOVPE
journal, August 1989

Density-functional theory applied to phase transformations in transition-metal alloys
journal, April 1983

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

A simple approach to heterojunctions
journal, January 1977

Ordering in ternary nitride semiconducting alloys
journal, January 2012

Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921

Energy barriers and interface states at heterojunctions
journal, February 1979

Electronic and optical properties of Mg _x Zn _{1− x} O and Cd _x Zn _{1− x} O from ab initio calculations
journal, August 2011

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

First-principles calculation of temperature-composition phase diagrams of semiconductor alloys
journal, April 1990

Unusual properties of the fundamental band gap of InN
journal, May 2002

Luminescences from localized states in InGaN epilayers
journal, May 1997

Determination of the band-gap energy of Al1−xInxN grown by metal–organic chemical-vapor deposition
journal, August 1997

Theory of semiconductor heterojunctions: The role of quantum dipoles
journal, October 1984

X-ray Diffraction Study of Composition Inhomogeneities in Ga1-xInxN Thin Layers
journal, October 2001

Modeling the compositional instability in wurtzite ${Ga}_{1 - x} {In}_{x} N$
journal, February 2008

Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys
journal, June 2004

Origin of localized excitons in In-containing three-dimensional bulk (Al,In,Ga)N alloy films probed by time-resolved photoluminescence and monoenergetic positron annihilation techniques
journal, May 2007

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

The Blue Laser Diode
book, January 1997

Composition fluctuation in InGaN quantum wells made from molecular beam or metalorganic vapor phase epitaxial layers
journal, June 2002

Phase separation in InGaN grown by metalorganic chemical vapor deposition
journal, January 1998

First-principles calculations of gap bowing in ${In}_{x} {Ga}_{1 - x} N$ and ${In}_{x} {Al}_{1 - x} N$ alloys: Relation to structural and thermodynamic properties
journal, February 2002

InGaN: An overview of the growth kinetics, physical properties and emission mechanisms
journal, January 2008

Chemical ordering in wurtzite InxGa1−xN layers grown on (0001) sapphire by metalorganic vapor phase epitaxy
journal, April 1998

Compositional inhomogeneity and immiscibility of a GaInN ternary alloy
journal, August 1997

Accurate band gaps of AlGaN, InGaN, and AlInN alloys calculations based on LDA-1/2 approach
journal, April 2011

When group-III nitrides go infrared: New properties and perspectives
journal, July 2009

Valence band density of states of zinc-blende and wurtzite InN from x-ray photoemission spectroscopy and first-principles calculations
journal, March 2008

Growth of In-Rich In x Al1−x N Films on (0001) Sapphire by RF-MBE and their Properties
journal, September 2007

First-principles calculations of the thermodynamic and structural properties of strained ${In}_{x} {Ga}_{1 - x} N$ and ${Al}_{x} {Ga}_{1 - x} N$ alloys
journal, July 2000

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N
journal, July 2010

Photoluminescence of InGaN films grown at high temperature by metalorganic vapor phase epitaxy
journal, October 1991

Valence-band splittings in cubic and hexagonal AlN, GaN, and InN
journal, December 2010

Origin of defect-insensitive emission probability in In-containing (Al,In,Ga)N alloy semiconductors
journal, September 2006

Limits and accuracy of valence force field models for ${In}_{x} {Ga}_{1 - x} N$ alloys
journal, February 2001

MOVPE of GaInN heterostructures and quantum wells
journal, June 1998

Phase stability, chemical bonds, and gap bowing of ${In}_{x} {Ga}_{1 - x} N$ alloys: Comparison between cubic and wurtzite structures
journal, July 2006

X‐Ray Measurement of Order in Single Crystals of Cu ₃ Au
journal, January 1950

Effect of composition on the band gap of strained InxGa1−xN alloys
journal, April 2003

Optical properties of InxGa1−xN alloys grown by metalorganic chemical vapor deposition
journal, October 1998

Research challenges to ultra-efficient inorganic solid-state lighting
journal, December 2007

Band Gap of Hexagonal InN and InGaN Alloys
journal, December 2002

III–V nitride based light-emitting devices
journal, April 1997

Preparation and optical properties of Ga _{1− x} In _x N thin films
journal, August 1975

Phase separation and ordering in InGaN alloys grown by molecular beam epitaxy
journal, August 1998

Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N
journal, May 2008

Cubic inclusions in hexagonal AlN, GaN, and InN: Electronic states
journal, September 2011

Solid phase immiscibility in GaInN
journal, October 1996

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]
journal, December 2006

Band Gap of InN and In-Rich InxGa1?xN alloys (0.36 < x < 1)
journal, April 2002

Structural analysis of InGaN epilayers
journal, July 2001

Ab-initio theory of semiconductor band structures: New developments and progress
journal, August 2009

The Compressibility of Media under Extreme Pressures
journal, September 1944

Gap bowing and Stokes shift in InxGa1−xN alloys: First-principles studies
journal, February 2002

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

Size effects in band gap bowing in nitride semiconducting alloys
journal, April 2011

Energy bandgap bowing of InAlN alloys studied by spectroscopic ellipsometry
journal, May 2008

Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005

Compositional modulation in
journal, April 2006

Phase separation in InGaN/GaN multiple quantum wells
journal, April 1998

Quasiparticle band structure based on a generalized Kohn-Sham scheme
journal, September 2007

Phase diagram, chemical bonds, and gap bowing of cubic InxAl1−xN alloys: Ab initio calculations
journal, December 2002

Crystal structure refinement of AlN and GaN
journal, September 1977

Influence of indium clustering on the band structure of semiconducting ternary and quaternary nitride alloys
journal, August 2009

Compositional dependence of the strain-free optical band gap in InxGa1−xN layers
journal, April 2001

Metalorganic Molecular Beam Epitaxy of InGaN Layers and Their Optical Properties
journal, November 1999

The composition dependence of the InxGa1−xN bandgap
journal, August 2004

Optical properties and electronic structure of InN and In-rich group III-nitride alloys
journal, August 2004

Dielectric function and optical properties of Al-rich AlInN alloys pseudomorphically grown on GaN
journal, August 2010

Special points for Brillouin-zone integrations
journal, June 1976

Recombination dynamics of localized excitons in Al1−xInxN epitaxial films on GaN templates grown by metalorganic vapor phase epitaxy
journal, August 2003