Band bowing and the direct-to-indirect crossover in random BAlN alloys

Shen, Jimmy-Xuan; Wickramaratne, Darshana; Van de Walle, Chris G.

doi:10.1103/PhysRevMaterials.1.065001

Title: Band bowing and the direct-to-indirect crossover in random BAlN alloys

Authors:: Shen, Jimmy-Xuan; Wickramaratne, Darshana; Van de Walle, Chris G.

Publication Date:: 2017-11-13

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1408554

Grant/Contract Number:: SC0010689

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Name: Physical Review Materials Journal Volume: 1 Journal Issue: 6; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Shen, Jimmy-Xuan, Wickramaratne, Darshana, and Van de Walle, Chris G. Band bowing and the direct-to-indirect crossover in random BAlN alloys.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevMaterials.1.065001.

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                    Shen, Jimmy-Xuan, Wickramaratne, Darshana, & Van de Walle, Chris G. Band bowing and the direct-to-indirect crossover in random BAlN alloys.  United States.  https://doi.org/10.1103/PhysRevMaterials.1.065001

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                    Shen, Jimmy-Xuan, Wickramaratne, Darshana, and Van de Walle, Chris G. Mon .  
"Band bowing and the direct-to-indirect crossover in random BAlN alloys".  United States.  https://doi.org/10.1103/PhysRevMaterials.1.065001.

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@article{osti_1408554,

  title        = {Band bowing and the direct-to-indirect crossover in random BAlN alloys},

  author       = {Shen, Jimmy-Xuan and Wickramaratne, Darshana and Van de Walle, Chris G.},

  abstractNote = {},

  doi          = {10.1103/PhysRevMaterials.1.065001},

  journal      = {Physical Review Materials},

  number       = 6,

  volume       = 1,

  place        = {United States},

  year         = {2017},

  month        = {11}

}

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Works referenced in this record:

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Title: Band bowing and the direct-to-indirect crossover in random BAlN alloys

Citation Formats

Ultrafine powders of TiN and AlN produced by a reactive gas evaporation technique with electron beam heating journal, January 1982

Thermodynamical and electronic properties of B x Al 1 − x N alloys: A first principle study journal, November 2015

AlGaN/GaN HEMTs-an overview of device operation and applications journal, June 2002

Effects of carbon on the electrical and optical properties of InN, GaN, and AlN journal, January 2014

Structural and electronic properties of wurtzite B x Al 1- x N from first-principles calculations : Structural and electronic properties of wurtzite B journal, June 2017

Projector augmented-wave method journal, December 1994

Electronic properties of random alloys: Special quasirandom structures journal, November 1990

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Normal Modes in Hexagonal Boron Nitride journal, June 1966

Accurate ab initio predictions of III–V direct-indirect band gap crossovers journal, August 2010

Growth of BxAl1−xN layers using decaborane on SiC substrates journal, May 2005

Spinodal decomposition in BxGa1−xN and BxAl1−xN alloys journal, February 2002

Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities journal, February 2012

MOVPE grown periodic AlN/BAlN heterostructure with high boron content journal, March 2015

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

Band alignments and polarization properties of BN polymorphs journal, February 2014

Determination of the optical band-gap energy of cubic and hexagonal boron nitride using luminescence excitation spectroscopy journal, January 2008

History of Gallium–Nitride-Based Light-Emitting Diodes for Illumination journal, October 2013

Bond-length relaxation in pseudobinary alloys journal, January 1985

Growth of ternary wurtzite BAlN and BGaN by ENABLE-MBE: Growth of ternary wurtzite BAlN and BGaN by ENABLE-MBE journal, February 2014

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

Interplay of alloying and ordering on the electronic structure of GaxIn1−xP alloys journal, December 2008

Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides journal, June 2016

Phase separation and gap bowing in zinc-blende InGaN, InAlN, BGaN, and BAlN alloy layers journal, March 2002

Boron nitride phase diagram. State of the art journal, March 1995

High-power blue laser diodes with indium tin oxide cladding on semipolar(202¯1¯) GaN substrates journal, March 2015

On the influence of nitrogen pressure on the ordering of hexagonal boron nitride journal, December 1994

Equation of state of wurtzitic boron nitride to 66 GPa journal, April 1998

Optical constants of epitaxial AlGaN films and their temperature dependence journal, November 1997

Effects of atomic short-range order on the electronic and optical properties of GaAsN, GaInN, and GaInAs alloys journal, February 1998

The structural and electronic properties of (AlN) x (C 2 ) 1− x and (AlN) x (BN) 1− x alloys journal, May 2001

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Band structure and fundamental optical transitions in wurtzite AlN journal, December 2003

Elastic constants of cubic and wurtzite boron nitrides journal, June 2013

Hexagonal boron nitride is an indirect bandgap semiconductor journal, January 2016

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal, February 2013

Ultrafine powders of TiN and AlN produced by a reactive gas evaporation technique with electron beam heating
journal, January 1982

Thermodynamical and electronic properties of $B_{x} {Al}_{1 - x} N$ alloys: A first principle study
journal, November 2015

AlGaN/GaN HEMTs-an overview of device operation and applications
journal, June 2002

Effects of carbon on the electrical and optical properties of InN, GaN, and AlN
journal, January 2014

Structural and electronic properties of wurtzite B _x Al _{1- x} N from first-principles calculations : Structural and electronic properties of wurtzite B
journal, June 2017

Projector augmented-wave method
journal, December 1994

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Normal Modes in Hexagonal Boron Nitride
journal, June 1966

Accurate ab initio predictions of III–V direct-indirect band gap crossovers
journal, August 2010

Growth of BxAl1−xN layers using decaborane on SiC substrates
journal, May 2005

Spinodal decomposition in BxGa1−xN and BxAl1−xN alloys
journal, February 2002

Extracting $E$ versus $\vec{k}$ effective band structure from supercell calculations on alloys and impurities
journal, February 2012

MOVPE grown periodic AlN/BAlN heterostructure with high boron content
journal, March 2015

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

Band alignments and polarization properties of BN polymorphs
journal, February 2014

Determination of the optical band-gap energy of cubic and hexagonal boron nitride using luminescence excitation spectroscopy
journal, January 2008

History of Gallium–Nitride-Based Light-Emitting Diodes for Illumination
journal, October 2013

Bond-length relaxation in pseudobinary alloys
journal, January 1985

Growth of ternary wurtzite BAlN and BGaN by ENABLE-MBE: Growth of ternary wurtzite BAlN and BGaN by ENABLE-MBE
journal, February 2014

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

Interplay of alloying and ordering on the electronic structure of ${Ga}_{x} {In}_{1 - x} P$ alloys
journal, December 2008

Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides
journal, June 2016

Phase separation and gap bowing in zinc-blende InGaN, InAlN, BGaN, and BAlN alloy layers
journal, March 2002

Boron nitride phase diagram. State of the art
journal, March 1995

High-power blue laser diodes with indium tin oxide cladding on semipolar(202¯1¯) GaN substrates
journal, March 2015

On the influence of nitrogen pressure on the ordering of hexagonal boron nitride
journal, December 1994

Equation of state of wurtzitic boron nitride to 66 GPa
journal, April 1998

Optical constants of epitaxial AlGaN films and their temperature dependence
journal, November 1997

Effects of atomic short-range order on the electronic and optical properties of GaAsN, GaInN, and GaInAs alloys
journal, February 1998

The structural and electronic properties of (AlN) _x (C ₂ ) _{1− x} and (AlN) _x (BN) _{1− x} alloys
journal, May 2001

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Band structure and fundamental optical transitions in wurtzite AlN
journal, December 2003

Elastic constants of cubic and wurtzite boron nitrides
journal, June 2013

Hexagonal boron nitride is an indirect bandgap semiconductor
journal, January 2016

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013