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

Greenman, Kevin; Williams, Logan; Kioupakis, Emmanouil

doi:10.1063/1.5108731

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

Journal Article · 01 August 2019 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5108731 · OSTI ID:1577601

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Univ. of Michigan, Ann Arbor, MI (United States)

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.

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

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1577601

Alternate ID(s):: OSTI ID: 1545963

Journal Information:: Journal of Applied Physics, Vol. 126, Issue 5; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (41)

BInGaN alloys nearly lattice-matched to GaN for high-power high-efficiency visible LEDs Williams, Logan; Kioupakis, Emmanouil Applied Physics Letters, Vol. 111, Issue 21 https://doi.org/10.1063/1.4997601	journal	November 2017
GaAs1−y−zPyBiz, an alternative reduced band gap alloy system lattice-matched to GaAs Forghani, Kamran; Guan, Yingxin; Losurdo, Maria Applied Physics Letters, Vol. 105, Issue 11 https://doi.org/10.1063/1.4895116	journal	September 2014
Temperature-dependent optical band gap of the metastable zinc-blende structure β-GaN Ramírez-Flores, G.; Navarro-Contreras, H.; Lastras-Martínez, A. Physical Review B, Vol. 50, Issue 12 https://doi.org/10.1103/PhysRevB.50.8433	journal	September 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Critical thickness calculations for InGaN/GaN Holec, D.; Costa, P. M. F. J.; Kappers, M. J. Journal of Crystal Growth, Vol. 303, Issue 1 https://doi.org/10.1016/j.jcrysgro.2006.12.054	journal	May 2007
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
The efficiency challenge of nitride light-emitting diodes for lighting: The efficiency challenge of nitride LEDs for lighting Weisbuch, Claude; Piccardo, Marco; Martinelli, Lucio physica status solidi (a), Vol. 212, Issue 5 https://doi.org/10.1002/pssa.201431868	journal	March 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Metal-organic vapour phase epitaxy of BInGaN quaternary alloys and characterization of boron content Gautier, S.; Orsal, G.; Moudakir, T. Journal of Crystal Growth, Vol. 312, Issue 5 https://doi.org/10.1016/j.jcrysgro.2009.11.040	journal	February 2010
Theoretical studies on light emission characteristics of high-efficiency BInGaN/GaN quantum well structures with blue spectral range Park, Seoung-Hwan; Ahn, Doyeol Superlattices and Microstructures, Vol. 96 https://doi.org/10.1016/j.spmi.2016.05.024	journal	August 2016
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
An ultrasensitive molybdenum-based double-heterojunction phototransistor Zenodo https://doi.org/10.5281/zenodo.4835973	text	January 2021
Bi-enhanced N incorporation in GaAsNBi alloys Occena, J.; Jen, T.; Rizzi, E. E. Applied Physics Letters, Vol. 110, Issue 24 https://doi.org/10.1063/1.4984227	journal	June 2017
Band bowing and band alignment in InGaN alloys Moses, Poul Georg; Van de Walle, Chris G. Applied Physics Letters, Vol. 96, Issue 2 https://doi.org/10.1063/1.3291055	journal	January 2010
Efficient generation of generalized Monkhorst-Pack grids through the use of informatics Wisesa, Pandu; McGill, Kyle A.; Mueller, Tim Physical Review B, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevB.93.155109	journal	April 2016
Auger recombination in InGaN measured by photoluminescence Shen, Y. C.; Mueller, G. O.; Watanabe, S. Applied Physics Letters, Vol. 91, Issue 14 https://doi.org/10.1063/1.2785135	journal	October 2007
Optoelectronic properties of cubic BxInyGa1−x−yN alloys matched to GaN for designing quantum well Lasers: First-principles study within mBJ exchange potential Assali, A.; Bouslama, M.; Abid, H. Materials Science in Semiconductor Processing, Vol. 36 https://doi.org/10.1016/j.mssp.2015.03.033	journal	August 2015
Valence-band splittings in cubic and hexagonal AlN, GaN, and InN Cláudio de Carvalho, Luiz; Schleife, André; Fuchs, Frank Applied Physics Letters, Vol. 97, Issue 23 https://doi.org/10.1063/1.3524234	journal	December 2010
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces Lymperakis, L. AIP Advances, Vol. 8, Issue 6 https://doi.org/10.1063/1.5029339	journal	June 2018
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Growth of coherent BGaN films using BBr ₃ gas as a boron source in plasma assisted molecular beam epitaxy Cramer, Richard C.; Bonef, Bastien; English, John Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 35, Issue 4 https://doi.org/10.1116/1.4986185	journal	July 2017
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs Janotti, A.; Wei, Su-Huai; Zhang, S. B. Physical Review B, Vol. 65, Issue 11 https://doi.org/10.1103/PhysRevB.65.115203	journal	February 2002
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Vegard’s law Denton, A. R.; Ashcroft, N. W. Physical Review A, Vol. 43, Issue 6 https://doi.org/10.1103/PhysRevA.43.3161	journal	March 1991
Carrier distribution in (0001)InGaN∕GaN multiple quantum well light-emitting diodes David, Aurélien; Grundmann, Michael J.; Kaeding, John F. Applied Physics Letters, Vol. 92, Issue 5 https://doi.org/10.1063/1.2839305	journal	February 2008
First-principles calculations of indirect Auger recombination in nitride semiconductors Kioupakis, Emmanouil; Steiauf, Daniel; Rinke, Patrick Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035207	journal	July 2015
Phase degradation in BxGa1−xN films grown at low temperature by metalorganic vapor phase epitaxy Gunning, Brendan P.; Moseley, Michael W.; Koleske, Daniel D. Journal of Crystal Growth, Vol. 464 https://doi.org/10.1016/j.jcrysgro.2016.10.054	journal	April 2017
Experimental and modelling study of InGaBiAs/InP alloys with up to 5.8% Bi, and with Δ _so > E _g Chai, Grace M. T.; Broderick, C. A.; O’Reilly, E. P. Semiconductor Science and Technology, Vol. 30, Issue 9 https://doi.org/10.1088/0268-1242/30/9/094015	journal	July 2015
Optical properties and temperature dependence of the interband transitions of cubic and hexagonal GaN Logothetidis, S.; Petalas, J.; Cardona, M. Physical Review B, Vol. 50, Issue 24 https://doi.org/10.1103/PhysRevB.50.18017	journal	December 1994
Blue-emitting InGaN–GaN double-heterostructure light-emitting diodes reaching maximum quantum efficiency above 200A∕cm2 Gardner, N. F.; Müller, G. O.; Shen, Y. C. Applied Physics Letters, Vol. 91, Issue 24 https://doi.org/10.1063/1.2807272	journal	December 2007
Internal quantum efficiency and carrier dynamics in semipolar (2021) InGaN/GaN light-emitting diodes Okur, Serdal; Nami, Mohsen; Rishinaramangalam, Ashwin K. Optics Express, Vol. 25, Issue 3 https://doi.org/10.1364/OE.25.002178	journal	January 2017
Efficient stochastic generation of special quasirandom structures van de Walle, A.; Tiwary, P.; de Jong, M. Calphad, Vol. 42 https://doi.org/10.1016/j.calphad.2013.06.006	journal	September 2013
High-Power and High-Efficiency InGaN-Based Light Emitters Laubsch, Ansgar; Sabathil, Matthias; Baur, Johannes IEEE Transactions on Electron Devices, Vol. 57, Issue 1 https://doi.org/10.1109/TED.2009.2035538	journal	January 2010
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos arXiv https://doi.org/10.48550/arxiv.1102.1358	text	January 2011
BInGaN alloys nearly lattice-matched to GaN for high-power high-efficiency visible LEDs Williams, Logan; Kioupakis, Emmanouil arXiv https://doi.org/10.48550/arxiv.1902.02692	text	January 2019