Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides

Dreyer, Cyrus E.; Janotti, Anderson; Van de Walle, Chris G.; Vanderbilt, David

doi:10.1103/PhysRevX.6.021038

Title: Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides

Abstract

Here, accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in the literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition, we address the correct choice of "improper" versus "proper" piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we determine polarization discontinuities using a consistent reference based on the layered hexagonal structure and the correct choice of piezoelectric constants, and discuss the results in light of available experimental data.

Authors:: Dreyer, Cyrus E.; Janotti, Anderson; Van de Walle, Chris G.; Vanderbilt, David

Publication Date:: Mon Jun 20 00:00:00 EDT 2016

Research Org.:: Univ. of California, Santa Barbara, CA (United States)

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

OSTI Identifier:: 1258317

Alternate Identifier(s):: OSTI ID: 1286005

Grant/Contract Number:: AC02-05CH11231; SC0010689

Resource Type:: Published Article

Journal Name:: Physical Review. X

Additional Journal Information:: Journal Name: Physical Review. X Journal Volume: 6 Journal Issue: 2; Journal ID: ISSN 2160-3308

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; aluminum nitride; gallium nitride; quantum-wells; alxga1-xn/gan heterostructures; piezoelectric coefficients; algan/gan heterostructures; electron-gas; thin-films; transistors; fields

Citation Formats


                    Dreyer, Cyrus E., Janotti, Anderson, Van de Walle, Chris G., and Vanderbilt, David. Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevX.6.021038.

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                    Dreyer, Cyrus E., Janotti, Anderson, Van de Walle, Chris G., & Vanderbilt, David. Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides.  United States.  https://doi.org/10.1103/PhysRevX.6.021038

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                    Dreyer, Cyrus E., Janotti, Anderson, Van de Walle, Chris G., and Vanderbilt, David. Mon .  
"Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides".  United States.  https://doi.org/10.1103/PhysRevX.6.021038.

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@article{osti_1258317,

  title        = {Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides},

  author       = {Dreyer, Cyrus E. and Janotti, Anderson and Van de Walle, Chris G. and Vanderbilt, David},

  abstractNote = {Here, accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in the literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition, we address the correct choice of "improper" versus "proper" piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we determine polarization discontinuities using a consistent reference based on the layered hexagonal structure and the correct choice of piezoelectric constants, and discuss the results in light of available experimental data.},

  doi          = {10.1103/PhysRevX.6.021038},

  journal      = {Physical Review. X},

  number       = 2,

  volume       = 6,

  place        = {United States},

  year         = {Mon Jun 20 00:00:00 EDT 2016},

  month        = {Mon Jun 20 00:00:00 EDT 2016}

}

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Title: Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides

Abstract

Citation Formats

Built-in electric-field effects in wurtzite AlGaN/GaN quantum wells journal, October 1999

Hexagonal A B C Semiconductors as Ferroelectrics journal, October 2012

Two dimensional electron gases induced by spontaneous and piezoelectric polarization in undoped and doped AlGaN/GaN heterostructures journal, January 2000

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes journal, August 2014

Direct experimental determination of the spontaneous polarization of GaN journal, August 2012

Composition dependence of polarization fields in GaInN/GaN quantum wells journal, August 2003

Charge control and mobility in AlGaN/GaN transistors: Experimental and theoretical studies journal, June 2000

Formation of a quasi-two-dimensional electron gas in GaN/AlxGa1−xN heterostructures with diffuse interfaces journal, February 2004

Barrier-width dependence of group-III nitrides quantum-well transition energies journal, July 1999

Accurate calculation of polarization-related quantities in semiconductors journal, April 2001

Special points for Brillouin-zone integrations journal, June 1976

Investigation of the Polarization-Induced Charges in Modulation-Doped Al x Ga 1- x N/GaN Heterostructures through Capacitance–Voltage Profiling and Simulation journal, April 2002

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

Characterization of different-Al-content Al[sub x]Ga[sub 1−x]N/GaN heterostructures and high-electron-mobility transistors on sapphire journal, January 2003

Spontaneous polarization and piezoelectric constants of III-V nitrides journal, October 1997

Band parameters for nitrogen-containing semiconductors journal, September 2003

The piezoelectric coefficient of gallium nitride thin films journal, April 1998

Piezoelectric coefficient of aluminum nitride and gallium nitride journal, November 2000

Electrical properties of Al x Ga 1-x N/GaN heterostructures with low Al content journal, March 2011

Electric polarization as a bulk quantity and its relation to surface charge journal, August 1993

Analysis of interface electronic structure in In[sub x]Ga[sub 1−x]N/GaN heterostructures journal, January 2004

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Ultrafast polarization dynamics in biased quantum wells under strong femtosecond optical excitation journal, December 2003

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Polarization-Engineered III-Nitride Heterojunction Tunnel Field-Effect Transistors journal, January 2015

Measurement of the piezoelectric field across strained InGaN/GaN layers by electron holography journal, July 1999

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Strain-induced polarization in wurtzite III-nitride semipolar layers journal, July 2006

Acoustic surface wave properties of epitaxially grown aluminum nitride and gallium nitride on sapphire journal, July 1973

Theory of polarization of crystalline solids journal, January 1993

Shear piezoelectric coefficients of gallium nitride and aluminum nitride journal, December 1999

Dynamics and polarization of group-III nitride lattices: A first-principles study journal, September 2000

Analyzing the physical properties of InGaN multiple quantum well light emitting diodes from nano scale structure journal, August 2012

Macroscopic polarization in crystalline dielectrics: the geometric phase approach journal, July 1994

Properties of aluminum nitride thin films for piezoelectric transducers and microwave filter applications journal, May 1999

Semiconductors: Data Handbook book, January 2004

Piezoelectricity journal, February 1972

Measurement of piezoelectrically induced charge in GaN/AlGaN heterostructure field-effect transistors journal, November 1997

Polarization fields of III-nitrides grown in different crystal orientations journal, September 2007

Built-in electric-field effects in wurtzite AlGaN/GaN quantum wells
journal, October 1999

Hexagonal $A B C$ Semiconductors as Ferroelectrics
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Two dimensional electron gases induced by spontaneous and piezoelectric polarization in undoped and doped AlGaN/GaN heterostructures
journal, January 2000

Projector augmented-wave method
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Hybrid functionals based on a screened Coulomb potential
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Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes
journal, August 2014

Direct experimental determination of the spontaneous polarization of GaN
journal, August 2012

Composition dependence of polarization fields in GaInN/GaN quantum wells
journal, August 2003

Charge control and mobility in AlGaN/GaN transistors: Experimental and theoretical studies
journal, June 2000

Formation of a quasi-two-dimensional electron gas in GaN/AlxGa1−xN heterostructures with diffuse interfaces
journal, February 2004

Barrier-width dependence of group-III nitrides quantum-well transition energies
journal, July 1999

Accurate calculation of polarization-related quantities in semiconductors
journal, April 2001

Special points for Brillouin-zone integrations
journal, June 1976

Investigation of the Polarization-Induced Charges in Modulation-Doped Al _x Ga _{1- x} N/GaN Heterostructures through Capacitance–Voltage Profiling and Simulation
journal, April 2002

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

Characterization of different-Al-content Al[sub x]Ga[sub 1−x]N/GaN heterostructures and high-electron-mobility transistors on sapphire
journal, January 2003

Spontaneous polarization and piezoelectric constants of III-V nitrides
journal, October 1997

Band parameters for nitrogen-containing semiconductors
journal, September 2003

The piezoelectric coefficient of gallium nitride thin films
journal, April 1998

Piezoelectric coefficient of aluminum nitride and gallium nitride
journal, November 2000

Electrical properties of Al _x Ga _1-x N/GaN heterostructures with low Al content
journal, March 2011

Electric polarization as a bulk quantity and its relation to surface charge
journal, August 1993

Analysis of interface electronic structure in In[sub x]Ga[sub 1−x]N/GaN heterostructures
journal, January 2004

The influence of composition and unintentional doping on the two-dimensional electron gas density in AlGaN/GaN heterostructures
journal, May 2004

Ultrafast polarization dynamics in biased quantum wells under strong femtosecond optical excitation
journal, December 2003

Extensional piezoelectric coefficients of gallium nitride and aluminum nitride
journal, December 1999

Quantitative analysis of the polarization fields and absorption changes in InGaN/GaN quantum wells with electroabsorption spectroscopy
journal, July 2002

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

Polarization-Engineered III-Nitride Heterojunction Tunnel Field-Effect Transistors
journal, January 2015

Measurement of the piezoelectric field across strained InGaN/GaN layers by electron holography
journal, July 1999

Infrared Lattice Vibrations and Free-Electron Dispersion in GaN
journal, January 1973

Berry-phase theory of proper piezoelectric response
journal, February 2000

Strain-induced polarization in wurtzite III-nitride semipolar layers
journal, July 2006

Acoustic surface wave properties of epitaxially grown aluminum nitride and gallium nitride on sapphire
journal, July 1973

Theory of polarization of crystalline solids
journal, January 1993

Shear piezoelectric coefficients of gallium nitride and aluminum nitride
journal, December 1999

Dynamics and polarization of group-III nitride lattices: A first-principles study
journal, September 2000

Analyzing the physical properties of InGaN multiple quantum well light emitting diodes from nano scale structure
journal, August 2012

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

Properties of aluminum nitride thin films for piezoelectric transducers and microwave filter applications
journal, May 1999

Semiconductors: Data Handbook
book, January 2004

Piezoelectricity
journal, February 1972

Measurement of piezoelectrically induced charge in GaN/AlGaN heterostructure field-effect transistors
journal, November 1997

Polarization fields of III-nitrides grown in different crystal orientations
journal, September 2007