First-principles study of bandgap bowing in BGaN alloys

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

doi:10.1063/1.5111414

Title: First-principles study of bandgap bowing in BGaN alloys

Journal Article · 07 September 2019 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5111414 · OSTI ID:1611497

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

III-nitride alloys continue to drive advances in electronic and optoelectronic devices. Recently, boron-containing nitride alloys have been explored with the goal of expanding the range of applications. Using first-principles calculations with a hybrid functional, we study the electronic structure of wurtzite BGaN alloys. Strong bandgap bowing is observed, with a concentration-dependent bowing parameter. Due to the strong bandgap bowing, the fundamental bandgap in strain-free alloys is effectively unchanged for the lowest B concentrations. A crossover from a direct to an indirect bandgap occurs for B concentrations greater than 50%.

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0010689

OSTI ID:: 1611497

Alternate ID(s):: OSTI ID: 1560705

Journal Information:: Journal of Applied Physics, Vol. 126, Issue 9; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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References (30)

Optical and structural properties of BGaN layers grown on different substrates Kadys, A.; Mickevičius, J.; Malinauskas, T. Journal of Physics D: Applied Physics, Vol. 48, Issue 46 https://doi.org/10.1088/0022-3727/48/46/465307	journal	October 2015
AlGaN/GaN HEMTs-an overview of device operation and applications Mishra, U. K.; Parikh, P.; Wu, Yi-Feng Proceedings of the IEEE, Vol. 90, Issue 6, p. 1022-1031 https://doi.org/10.1109/JPROC.2002.1021567	journal	June 2002
Generalized Kohn-Sham schemes and the band-gap problem Seidl, A.; Görling, A.; Vogl, P. Physical Review B, Vol. 53, Issue 7 https://doi.org/10.1103/PhysRevB.53.3764	journal	February 1996
Effects of carbon on the electrical and optical properties of InN, GaN, and AlN Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035204	journal	January 2014
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
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
Density functional theory and the band gap problem Perdew, John P. International Journal of Quantum Chemistry, Vol. 30, Issue 3 https://doi.org/10.1002/qua.560300314	journal	September 1986
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
Review—The Current and Emerging Applications of the III-Nitrides Zhou, Chuanle; Ghods, Amirhossein; Saravade, Vishal G. ECS Journal of Solid State Science and Technology, Vol. 6, Issue 12 https://doi.org/10.1149/2.0101712jss	journal	January 2017
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
Band parameters for nitrogen-containing semiconductors Vurgaftman, I.; Meyer, J. R. Journal of Applied Physics, Vol. 94, Issue 6 https://doi.org/10.1063/1.1600519	journal	September 2003
Band alignments and polarization properties of BN polymorphs Dreyer, Cyrus E.; Lyons, John L.; Janotti, Anderson Applied Physics Express, Vol. 7, Issue 3 https://doi.org/10.7567/APEX.7.031001	journal	February 2014
Effects of lattice constraint on structures and electronic properties of BAlN and BGaN alloys: A first-principles study Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori Applied Physics Express, Vol. 11, Issue 2 https://doi.org/10.7567/APEX.11.025501	journal	January 2018
Bandgap bowing in BGaN thin films Ougazzaden, A.; Gautier, S.; Moudakir, T. Applied Physics Letters, Vol. 93, Issue 8 https://doi.org/10.1063/1.2977588	journal	August 2008
History of Gallium–Nitride-Based Light-Emitting Diodes for Illumination Nakamura, Shuji; Krames, M. R. Proceedings of the IEEE, Vol. 101, Issue 10 https://doi.org/10.1109/JPROC.2013.2274929	journal	October 2013
Theoretical study of structural parameters and energy gap composition dependence of Ga _{1− x} B _x N alloys Kanoun, M. B.; Goumri-Said, S. Semiconductor Science and Technology, Vol. 23, Issue 12 https://doi.org/10.1088/0268-1242/23/12/125036	journal	November 2008
Dual-purpose BGaN layers on performance of nitride-based high electron mobility transistors Ravindran, Vinod; Boucherit, Mohamed; Soltani, Ali Applied Physics Letters, Vol. 100, Issue 24 https://doi.org/10.1063/1.4729154	journal	June 2012
Density functional theory and the band gap problem Perdew, John P. International Journal of Quantum Chemistry, Vol. 28, Issue S19 https://doi.org/10.1002/qua.560280846	journal	March 1985
Growth of ternary wurtzite BAlN and BGaN by ENABLE-MBE: Growth of ternary wurtzite BAlN and BGaN by ENABLE-MBE Williamson, Todd L.; Weisse-Bernstein, Nina R.; Hoffbauer, Mark A. physica status solidi (c), Vol. 11, Issue 3-4 https://doi.org/10.1002/pssc.201300741	journal	February 2014
Band bowing and the direct-to-indirect crossover in random BAlN alloys Shen, Jimmy-Xuan; Wickramaratne, Darshana; Van de Walle, Chris G. Physical Review Materials, Vol. 1, Issue 6 https://doi.org/10.1103/PhysRevMaterials.1.065001	journal	November 2017
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
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
Phase separation and gap bowing in zinc-blende InGaN, InAlN, BGaN, and BAlN alloy layers Teles, L. K.; Furthmüller, J.; Scolfaro, L. M. R. Physica E: Low-dimensional Systems and Nanostructures, Vol. 13, Issue 2-4 https://doi.org/10.1016/S1386-9477(02)00309-0	journal	March 2002
Theoretical study of electronic and optical properties of BN, GaN and BxGa1−xN in zinc blende and wurtzite structures Said, A.; Debbichi, M.; Said, M. Optik, Vol. 127, Issue 20 https://doi.org/10.1016/j.ijleo.2016.06.103	journal	October 2016
High-power blue laser diodes with indium tin oxide cladding on semipolar(202¯1¯) GaN substrates Pourhashemi, A.; Farrell, R. M.; Cohen, D. A. Applied Physics Letters, Vol. 106, Issue 11, Article No. 111105 https://doi.org/10.1063/1.4915324	journal	March 2015
Crystal structure refinement of AlN and GaN Schulz, Heinz; Thiemann, K. H. Solid State Communications, Vol. 23, Issue 11 https://doi.org/10.1016/0038-1098(77)90959-0	journal	September 1977
Elastic constants of cubic and wurtzite boron nitrides Nagakubo, A.; Ogi, H.; Sumiya, H. Applied Physics Letters, Vol. 102, Issue 24 https://doi.org/10.1063/1.4811789	journal	June 2013
Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters Dreyer, Cyrus E.; Alkauskas, Audrius; Lyons, John L. Applied Physics Letters, Vol. 108, Issue 14 https://doi.org/10.1063/1.4942674	journal	April 2016
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013

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Highly Mismatched Semiconductor Alloys: From Atoms to Devices Walukiewicz, Wladyslaw; Zide, Joshua M. O. Journal of Applied Physics, Vol. 127, Issue 1 https://doi.org/10.1063/1.5142248	journal	January 2020

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Title: First-principles study of bandgap bowing in BGaN alloys

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