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Title: Lattice-constant and band-gap tuning in wurtzite and zincblende BInGaN alloys

Abstract

InGaN light-emitting diodes (LEDs) are more efficient and cost effective than incandescent and fluorescent lighting, but lattice mismatch limits the thickness of InGaN layers that can be grown on GaN without performance-degrading dislocations. Here, we apply hybrid density functional theory calculations to investigate the thermodynamic stability, lattice parameters, and bandgaps of wurtzite and zincblende quaternary BInGaN alloys. We discover that the wurtzite phase is more stable and can be lattice matched to GaN for BInGaN compositions containing up to ~30% boron. The lattice match with GaN decreases strain and enables thicker active layers that mitigate Auger recombination and increase the efficiency of the LEDs. The bandgap of the alloy remains tunable throughout the visible spectrum. Our results indicate that BInGaN alloys are promising alternatives to InGaN for high-efficiency, high-power LEDs.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Univ. of Michigan, Ann Arbor, MI (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (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); National Science Foundation (NSF)
OSTI Identifier:
1577601
Alternate Identifier(s):
OSTI ID: 1545963
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 126; Journal Issue: 5; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Greenman, Kevin, Williams, Logan, and Kioupakis, Emmanouil. Lattice-constant and band-gap tuning in wurtzite and zincblende BInGaN alloys. United States: N. p., 2019. Web. doi:10.1063/1.5108731.
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Greenman, Kevin, Williams, Logan, & Kioupakis, Emmanouil. Lattice-constant and band-gap tuning in wurtzite and zincblende BInGaN alloys. United States. doi:10.1063/1.5108731.
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Greenman, Kevin, Williams, Logan, and Kioupakis, Emmanouil. Thu . "Lattice-constant and band-gap tuning in wurtzite and zincblende BInGaN alloys". United States. doi:10.1063/1.5108731.
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@article{osti_1577601,
title = {Lattice-constant and band-gap tuning in wurtzite and zincblende BInGaN alloys},
author = {Greenman, Kevin and Williams, Logan and Kioupakis, Emmanouil},
abstractNote = {InGaN light-emitting diodes (LEDs) are more efficient and cost effective than incandescent and fluorescent lighting, but lattice mismatch limits the thickness of InGaN layers that can be grown on GaN without performance-degrading dislocations. Here, we apply hybrid density functional theory calculations to investigate the thermodynamic stability, lattice parameters, and bandgaps of wurtzite and zincblende quaternary BInGaN alloys. We discover that the wurtzite phase is more stable and can be lattice matched to GaN for BInGaN compositions containing up to ~30% boron. The lattice match with GaN decreases strain and enables thicker active layers that mitigate Auger recombination and increase the efficiency of the LEDs. The bandgap of the alloy remains tunable throughout the visible spectrum. Our results indicate that BInGaN alloys are promising alternatives to InGaN for high-efficiency, high-power LEDs.},
doi = {10.1063/1.5108731},
journal = {Journal of Applied Physics},
number = 5,
volume = 126,
place = {United States},
year = {2019},
month = {8}
}
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DOI:  10.1063/1.5108731
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Works referenced in this record:

BInGaN alloys nearly lattice-matched to GaN for high-power high-efficiency visible LEDs
journal, November 2017

  • Williams, Logan; Kioupakis, Emmanouil
  • Applied Physics Letters, Vol. 111, Issue 21
  • DOI: 10.1063/1.4997601

GaAs1−y−zPyBiz, an alternative reduced band gap alloy system lattice-matched to GaAs
journal, September 2014

  • Forghani, Kamran; Guan, Yingxin; Losurdo, Maria
  • Applied Physics Letters, Vol. 105, Issue 11
  • DOI: 10.1063/1.4895116

Temperature-dependent optical band gap of the metastable zinc-blende structure β-GaN
journal, September 1994

  • Ramírez-Flores, G.; Navarro-Contreras, H.; Lastras-Martínez, A.
  • Physical Review B, Vol. 50, Issue 12
  • DOI: 10.1103/PhysRevB.50.8433

Projector augmented-wave method
journal, December 1994

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

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

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

Critical thickness calculations for InGaN/GaN
journal, May 2007

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

The efficiency challenge of nitride light-emitting diodes for lighting: The efficiency challenge of nitride LEDs for lighting
journal, March 2015

  • Weisbuch, Claude; Piccardo, Marco; Martinelli, Lucio
  • physica status solidi (a), Vol. 212, Issue 5
  • DOI: 10.1002/pssa.201431868

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

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

Metal-organic vapour phase epitaxy of BInGaN quaternary alloys and characterization of boron content
journal, February 2010

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Bi-enhanced N incorporation in GaAsNBi alloys
journal, June 2017

  • Occena, J.; Jen, T.; Rizzi, E. E.
  • Applied Physics Letters, Vol. 110, Issue 24
  • DOI: 10.1063/1.4984227

Band bowing and band alignment in InGaN alloys
journal, January 2010

  • Moses, Poul Georg; Van de Walle, Chris G.
  • Applied Physics Letters, Vol. 96, Issue 2
  • DOI: 10.1063/1.3291055

Efficient generation of generalized Monkhorst-Pack grids through the use of informatics
journal, April 2016

Auger recombination in InGaN measured by photoluminescence
journal, October 2007

  • Shen, Y. C.; Mueller, G. O.; Watanabe, S.
  • Applied Physics Letters, Vol. 91, Issue 14
  • DOI: 10.1063/1.2785135

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

  • Cláudio de Carvalho, Luiz; Schleife, André; Fuchs, Frank
  • Applied Physics Letters, Vol. 97, Issue 23
  • DOI: 10.1063/1.3524234

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

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Growth of coherent BGaN films using BBr 3 gas as a boron source in plasma assisted molecular beam epitaxy
journal, July 2017

  • Cramer, Richard C.; Bonef, Bastien; English, John
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 35, Issue 4
  • DOI: 10.1116/1.4986185

Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs
journal, February 2002

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Vegard’s law
journal, March 1991

Carrier distribution in (0001)InGaN∕GaN multiple quantum well light-emitting diodes
journal, February 2008

  • David, Aurélien; Grundmann, Michael J.; Kaeding, John F.
  • Applied Physics Letters, Vol. 92, Issue 5
  • DOI: 10.1063/1.2839305

First-principles calculations of indirect Auger recombination in nitride semiconductors
journal, July 2015

Phase degradation in BxGa1−xN films grown at low temperature by metalorganic vapor phase epitaxy
journal, April 2017

Experimental and modelling study of InGaBiAs/InP alloys with up to 5.8% Bi, and with Δ so > E g
journal, July 2015

  • Chai, Grace M. T.; Broderick, C. A.; O’Reilly, E. P.
  • Semiconductor Science and Technology, Vol. 30, Issue 9
  • DOI: 10.1088/0268-1242/30/9/094015

Optical properties and temperature dependence of the interband transitions of cubic and hexagonal GaN
journal, December 1994

Blue-emitting InGaN–GaN double-heterostructure light-emitting diodes reaching maximum quantum efficiency above 200A∕cm2
journal, December 2007

  • Gardner, N. F.; Müller, G. O.; Shen, Y. C.
  • Applied Physics Letters, Vol. 91, Issue 24
  • DOI: 10.1063/1.2807272

Internal quantum efficiency and carrier dynamics in semipolar (20<span style="text-decoration: overline">21</span>) InGaN/GaN light-emitting diodes
journal, January 2017

  • Okur, Serdal; Nami, Mohsen; Rishinaramangalam, Ashwin K.
  • Optics Express, Vol. 25, Issue 3
  • DOI: 10.1364/OE.25.002178

Efficient stochastic generation of special quasirandom structures
journal, September 2013

High-Power and High-Efficiency InGaN-Based Light Emitters
journal, January 2010

  • Laubsch, Ansgar; Sabathil, Matthias; Baur, Johannes
  • IEEE Transactions on Electron Devices, Vol. 57, Issue 1
  • DOI: 10.1109/TED.2009.2035538
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