Hybrid functional study of native point defects and impurities in ZnGeN2

Adamski, Nicholas L.; Zhu, Zhen; Wickramaratne, Darshana; Van de Walle, Chris G.

doi:10.1063/1.4999790

Title: Hybrid functional study of native point defects and impurities in ZnGeN₂

Abstract

Using hybrid density functional theory, we explore the properties of native point defects and hydrogen and oxygen impurities in ZnGeN₂, a wide-band-gap semiconductor that is promising for applications in electronic and optoelectronic devices. We find that cation antisites have the lowest formation energies amongst all of the native point defects for a wide range of chemical potential conditions. Yet, native point defects must not act as sources of doping. Unintentional n-type conductivity in ZnGeN₂ must be attributed to impurities: substitutional oxygen on a nitrogen site and interstitial hydrogen act as donors.

Authors:

Adamski, Nicholas L. ^[1]; Zhu, Zhen ^[1]; Wickramaratne, Darshana ^[1];

^[1]

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

Publication Date:: Wed Nov 15 00:00:00 EST 2017

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC); Army Research Office (ARO)

OSTI Identifier:: 1543842

Alternate Identifier(s):: OSTI ID: 1420664

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 122; Journal Issue: 19; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, and Van de Walle, Chris G. Hybrid functional study of native point defects and impurities in ZnGeN2.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4999790.

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                    Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, & Van de Walle, Chris G. Hybrid functional study of native point defects and impurities in ZnGeN2.  United States.  https://doi.org/10.1063/1.4999790

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                    Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, and Van de Walle, Chris G. Wed .  
"Hybrid functional study of native point defects and impurities in ZnGeN2".  United States.  https://doi.org/10.1063/1.4999790.  https://www.osti.gov/servlets/purl/1543842.

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@article{osti_1543842,

  title        = {Hybrid functional study of native point defects and impurities in ZnGeN2},

  author       = {Adamski, Nicholas L. and Zhu, Zhen and Wickramaratne, Darshana and Van de Walle, Chris G.},

  abstractNote = {Using hybrid density functional theory, we explore the properties of native point defects and hydrogen and oxygen impurities in ZnGeN2, a wide-band-gap semiconductor that is promising for applications in electronic and optoelectronic devices. We find that cation antisites have the lowest formation energies amongst all of the native point defects for a wide range of chemical potential conditions. Yet, native point defects must not act as sources of doping. Unintentional n-type conductivity in ZnGeN2 must be attributed to impurities: substitutional oxygen on a nitrogen site and interstitial hydrogen act as donors.},

  doi          = {10.1063/1.4999790},

  journal      = {Journal of Applied Physics},

  number       = 19,

  volume       = 122,

  place        = {United States},

  year         = {Wed Nov 15 00:00:00 EST 2017},

  month        = {Wed Nov 15 00:00:00 EST 2017}

}

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Works referencing / citing this record:

Suppressing the carrier concentration of zinc tin nitride thin films by excess zinc content and low temperature growth
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Title: Hybrid functional study of native point defects and impurities in ZnGeN2

Abstract

Citation Formats

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal, July 2013

Hydrogen multicentre bonds journal, December 2006

LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2 journal, December 2010

Disorder effects on the band structure of ZnGeN 2 : Role of exchange defects journal, November 2016

Epitaxial growth and characterization of ZnGeN2 by metalorganic vapor phase epitaxy journal, January 2004

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

Projector augmented-wave method journal, December 1994

Study of intersubband transitions in GaN-ZnGeN 2 coupled quantum wells journal, March 2017

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

Prospective investigations of orthorhombic ZnGeN2: synthesis, lattice dynamics and optical properties journal, May 2001

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

ZnGeN 2 and ZnGeN 2 :Mn 2+ phosphors: hydrothermal-ammonolysis synthesis, structure and luminescence properties journal, January 2015

Electrostatic interactions between charged defects in supercells journal, December 2010

Electron and chemical reservoir corrections for point-defect formation energies journal, April 2016

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal, January 2009

Groupe spatial et ordre des atomes de zinc et de germanium dans ZnGeN2 journal, September 1973

First-principles calculations for point defects in solids journal, March 2014

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

Semiconducting ZnSn x Ge 1−x N 2 alloys prepared by reactive radio-frequency sputtering journal, July 2015

RF-sputter deposition of Zn–Ge nitride thin films journal, October 1999

Computationally predicted energies and properties of defects in GaN journal, March 2017

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

Ab initiomolecular dynamics for liquid metals journal, January 1993

Synthesis and characterization of ZnGeN2 grown from elemental Zn and Ge sources journal, March 2008

Sources of unintentional conductivity in InN journal, January 2008

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule journal, May 2015

Native point defects and doping in ZnGeN 2 journal, April 2016

Seebeck Coefficient Measurements on Micron-Size Single-Crystal Zinc Germanium Nitride Rods journal, January 2016

Electronic Bandgap and Refractive Index Dispersion of Single Crystalline Epitaxial ZnGeN 2 journal, January 1999

High-resolution X-ray luminescence extension imaging journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems text, January 2013

Suppressing the carrier concentration of zinc tin nitride thin films by excess zinc content and low temperature growth journal, December 2019

Strategies for p -type doping of ZnGeN 2 journal, January 2019

Optimizing n -type doping of ZnGeN 2 and ZnSiN 2 journal, October 2019

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N 2 Semiconductors journal, February 2019

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Title: Hybrid functional study of native point defects and impurities in ZnGeN₂

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

Hydrogen multicentre bonds
journal, December 2006

LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2
journal, December 2010

Disorder effects on the band structure of ${ZnGeN}_{2}$ : Role of exchange defects
journal, November 2016

Epitaxial growth and characterization of ZnGeN2 by metalorganic vapor phase epitaxy
journal, January 2004

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

Projector augmented-wave method
journal, December 1994

Study of intersubband transitions in GaN-ZnGeN ₂ coupled quantum wells
journal, March 2017

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

Prospective investigations of orthorhombic ZnGeN2: synthesis, lattice dynamics and optical properties
journal, May 2001

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

ZnGeN ₂ and ZnGeN ₂ :Mn ²⁺ phosphors: hydrothermal-ammonolysis synthesis, structure and luminescence properties
journal, January 2015

Electrostatic interactions between charged defects in supercells
journal, December 2010

Electron and chemical reservoir corrections for point-defect formation energies
journal, April 2016

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009

Groupe spatial et ordre des atomes de zinc et de germanium dans ZnGeN2
journal, September 1973

First-principles calculations for point defects in solids
journal, March 2014

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

Semiconducting ZnSn _x Ge _1−x N ₂ alloys prepared by reactive radio-frequency sputtering
journal, July 2015

RF-sputter deposition of Zn–Ge nitride thin films
journal, October 1999

Computationally predicted energies and properties of defects in GaN
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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Synthesis and characterization of ZnGeN2 grown from elemental Zn and Ge sources
journal, March 2008

Sources of unintentional conductivity in InN
journal, January 2008

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule
journal, May 2015

Native point defects and doping in ${ZnGeN}_{2}$
journal, April 2016

Seebeck Coefficient Measurements on Micron-Size Single-Crystal Zinc Germanium Nitride Rods
journal, January 2016

Electronic Bandgap and Refractive Index Dispersion of Single Crystalline Epitaxial ZnGeN ₂
journal, January 1999

High-resolution X-ray luminescence extension imaging
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Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
text, January 2013

Suppressing the carrier concentration of zinc tin nitride thin films by excess zinc content and low temperature growth
journal, December 2019

Strategies for p -type doping of ZnGeN ₂
journal, January 2019

Optimizing $n$ -type doping of ${ZnGeN}_{2}$ and ${ZnSiN}_{2}$
journal, October 2019

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N ₂ Semiconductors
journal, February 2019

First-principles calculations of phonon derived Raman and infrared spectra in Be-IV-N ₂ compounds
journal, July 2019