Structural and electronic properties of Ga2O3-Al2O3 alloys

Peelaers, Hartwin; Varley, Joel B.; Speck, James S.; Van de Walle, Chris G.

doi:10.1063/1.5036991

Title: Structural and electronic properties of Ga₂O₃-Al₂O₃ alloys

Journal Article · Mon Jun 11 00:00:00 EDT 2018 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.5036991· OSTI ID:1497947

^[1]; Varley, Joel B. ^[2]; Speck, James S. ^[1];

^[1]

Univ. of California, Santa Barbara, CA (United States). Materials Dept.
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Ga₂O₃ is emerging as an important electronic material. Alloying with Al₂O₃ is a viable method to achieve carrier confinement, to increase the bandgap, or to modify the lattice parameters. However, the two materials have very different ground-state crystal structures (monoclinic β-gallia for Ga₂O₃ and corundum for Al₂O₃). Here in this paper, we use hybrid density functional theory calculations to assess the alloy stabilities and electronic properties of the alloys. We find that the monoclinic phase is the preferred structure for up to 71% Al incorporation, in close agreement with experimental phase diagrams, and that the ordered monoclinic AlGaO₃ alloy is exceptionally stable. We also discuss bandgap bowing, lattice constants, and band offsets that can guide future synthesis and device design efforts.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1497947

Alternate ID(s):: OSTI ID: 1441125

Report Number(s):: LLNL-JRNL-752768; 938776

Journal Information:: Applied Physics Letters, Vol. 112, Issue 24; ISSN 0003-6951

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

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 149 works

Citation information provided by
Web of Science

References (48)

Hydrogenated cation vacancies in semiconducting oxides Varley, J. B.; Peelaers, H.; Janotti, A. Journal of Physics: Condensed Matter, Vol. 23, Issue 33 https://doi.org/10.1088/0953-8984/23/33/334212	journal	August 2011
The Liquidus Curve of the ZrO ₂ -Y ₂ O ₃ System as Measured by a Solar Furnace Noguchi, Tetsuo; Mizuno, Masao; Yamada, Toyoaki Bulletin of the Chemical Society of Japan, Vol. 43, Issue 8 https://doi.org/10.1246/bcsj.43.2614	journal	August 1970
Phase Relations and Lattice Constants in the MgO-Al2O3-Ga2O3 System at 1550°C Stalder, Roland; Nitsch, Karl-Heinz Journal of the American Ceramic Society, Vol. 80, Issue 1 https://doi.org/10.1111/j.1151-2916.1997.tb02821.x	journal	January 1997
β-Al _{2 x} Ga _{2-2 x} O ₃ Thin Film Growth by Molecular Beam Epitaxy Oshima, Takayoshi; Okuno, Takeya; Arai, Naoki Japanese Journal of Applied Physics, Vol. 48, Issue 7 https://doi.org/10.1143/JJAP.48.070202	journal	July 2009
Epitaxial growth and electric properties of γ-Al ₂ O ₃ (110) films on β-Ga ₂ O ₃ (010) substrates Hattori, Mai; Oshima, Takayoshi; Wakabayashi, Ryo Japanese Journal of Applied Physics, Vol. 55, Issue 12 https://doi.org/10.7567/JJAP.55.1202B6	journal	October 2016
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
Modulation-doped β-(Al _0.2 Ga _0.8 ) ₂ O ₃ /Ga ₂ O ₃ field-effect transistor Krishnamoorthy, Sriram; Xia, Zhanbo; Joishi, Chandan Applied Physics Letters, Vol. 111, Issue 2 https://doi.org/10.1063/1.4993569	journal	July 2017
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
High-voltage field effect transistors with wide-bandgap β -Ga ₂ O ₃ nanomembranes Hwang, Wan Sik; Verma, Amit; Peelaers, Hartwin Applied Physics Letters, Vol. 104, Issue 20 https://doi.org/10.1063/1.4879800	journal	May 2014
Refinement of the α Al ₂ O ₃ , Ti ₂ O ₃ , V ₂ O ₃ and Cr ₂ O ₃ structures* Newnham, R. E.; de Haan, Y. M. Zeitschrift für Kristallographie, Vol. 117, Issue 2-3 https://doi.org/10.1524/zkri.1962.117.2-3.235	journal	August 1962
Structures and transformation mechanisms of the η, γ and θ transition aluminas Zhou, R. S.; Snyder, R. L. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 5 https://doi.org/10.1107/S0108768191002719	journal	October 1991
Carrier confinement observed at modulation-doped β-(Al _x Ga ₁₋ _x ) ₂ O ₃ /Ga ₂ O ₃ heterojunction interface Oshima, Takayoshi; Kato, Yuji; Kawano, Naoto Applied Physics Express, Vol. 10, Issue 3 https://doi.org/10.7567/APEX.10.035701	journal	February 2017
A survey of acceptor dopants for β -Ga ₂ O ₃ Lyons, John L. Semiconductor Science and Technology, Vol. 33, Issue 5 https://doi.org/10.1088/1361-6641/aaba98	journal	April 2018
${({In}_{x} {Ga}_{1 - x})}_{2} O_{3}$ alloys for transparent electronics Peelaers, Hartwin; Steiauf, Daniel; Varley, Joel B. Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085206	journal	August 2015
Growth characteristics of corundum-structured α-(Al Ga1−)2O3/Ga2O3 heterostructures on sapphire substrates Kaneko, Kentaro; Suzuki, Kenta; Ito, Yoshito Journal of Crystal Growth, Vol. 436 https://doi.org/10.1016/j.jcrysgro.2015.12.013	journal	February 2016
Lattice parameters and Raman-active phonon modes of β -(Al _x Ga ₁₋ _x ) ₂ O ₃ Kranert, Christian; Jenderka, Marcus; Lenzner, Jörg Journal of Applied Physics, Vol. 117, Issue 12 https://doi.org/10.1063/1.4915627	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
A Reinvestigation of β-Gallium Oxide Åhman, J.; Svensson, G.; Albertsson, J. Acta Crystallographica Section C Crystal Structure Communications, Vol. 52, Issue 6 https://doi.org/10.1107/S0108270195016404	journal	June 1996
Subsolidus Phase Relationships in the Ga2O3-Al2O3-TiO2 System Jaromin, Andrea L.; Edwards, Doreen D. Journal of the American Ceramic Society, Vol. 88, Issue 9 https://doi.org/10.1111/j.1551-2916.2005.00484.x	journal	September 2005
Deep ultraviolet photodiodes based on β-Ga ₂ O ₃ /SiC heterojunction Nakagomi, Shinji; Momo, Toshihiro; Takahashi, Syuhei Applied Physics Letters, Vol. 103, Issue 7 https://doi.org/10.1063/1.4818620	journal	August 2013
Energy band line-up of atomic layer deposited Al ₂ O ₃ on β-Ga ₂ O ₃ Hung, Ting-Hsiang; Sasaki, Kohei; Kuramata, Akito Applied Physics Letters, Vol. 104, Issue 16 https://doi.org/10.1063/1.4873546	journal	April 2014
β -(Al _x Ga _1−x ) ₂ O ₃ /Ga ₂ O ₃ (010) heterostructures grown on β -Ga ₂ O ₃ (010) substrates by plasma-assisted molecular beam epitaxy Kaun, Stephen W.; Wu, Feng; Speck, James S. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 33, Issue 4 https://doi.org/10.1116/1.4922340	journal	July 2015
Bond Lengths in the α‐Ga ₂ O ₃ Structure and the High‐Pressure Phase of Ga _{2− x} Fe _x O ₃ Marezio, M.; Remeika, J. P. The Journal of Chemical Physics, Vol. 46, Issue 5 https://doi.org/10.1063/1.1840945	journal	March 1967
Temperature dependence of Raman scattering in β-(AlGa)2O3 thin films Wang, Xu; Chen, Zhengwei; Zhang, Fabi AIP Advances, Vol. 6, Issue 1 https://doi.org/10.1063/1.4940763	journal	January 2016
Gallium oxide (Ga ₂ O ₃ ) metal-semiconductor field-effect transistors on single-crystal β-Ga ₂ O ₃ (010) substrates Higashiwaki, Masataka; Sasaki, Kohei; Kuramata, Akito Applied Physics Letters, Vol. 100, Issue 1 https://doi.org/10.1063/1.3674287	journal	January 2012
Dielectric function in the spectral range (0.5–8.5)eV of an (Al _x Ga1−x) ₂ O ₃ thin film with continuous composition spread Schmidt-Grund, R.; Kranert, C.; von Wenckstern, H. Journal of Applied Physics, Vol. 117, Issue 16 https://doi.org/10.1063/1.4919088	journal	April 2015
Polymorphism of Ga ₂ O ₃ and the System Ga ₂ O ₃ —H ₂ O Roy, Rustum; Hill, V. G.; Osborn, E. F. Journal of the American Chemical Society, Vol. 74, Issue 3 https://doi.org/10.1021/ja01123a039	journal	February 1952
Wide bandgap engineering of (AlGa) ₂ O ₃ films Zhang, Fabi; Saito, Katsuhiko; Tanaka, Tooru Applied Physics Letters, Vol. 105, Issue 16 https://doi.org/10.1063/1.4900522	journal	October 2014
Schottky barrier height of Ni to β -(Al _x Ga _1−x ) ₂ O ₃ with different compositions grown by plasma-assisted molecular beam epitaxy Ahmadi, Elaheh; Oshima, Yuichi; Wu, Feng Semiconductor Science and Technology, Vol. 32, Issue 3 https://doi.org/10.1088/1361-6641/aa53a7	journal	January 2017
Valence band ordering in β-Ga ₂ O ₃ studied by polarized transmittance and reflectance spectroscopy Onuma, Takeyoshi; Saito, Shingo; Sasaki, Kohei Japanese Journal of Applied Physics, Vol. 54, Issue 11 https://doi.org/10.7567/JJAP.54.112601	journal	October 2015
(AlGa)_2O_3 solar-blind photodetectors on sapphire with wider bandgap and improved responsivity Feng, Qian; Li, Xiang; Han, Genquan Optical Materials Express, Vol. 7, Issue 4 https://doi.org/10.1364/OME.7.001240	journal	January 2017
Sub-band-gap absorption in Ga ₂ O ₃ Peelaers, Hartwin; Van de Walle, Chris G. Applied Physics Letters, Vol. 111, Issue 18 https://doi.org/10.1063/1.5001323	journal	October 2017
Variation of Band Gap and Lattice Parameters of β−(Al _x Ga _{1− x} ) ₂ O ₃ Powder Produced by Solution Combustion Synthesis Krueger, Benjamin W.; Dandeneau, Christopher S.; Nelson, Evan M. Journal of the American Ceramic Society, Vol. 99, Issue 7 https://doi.org/10.1111/jace.14222	journal	March 2016
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-Efficiency Cu ₂ O-Based Heterojunction Solar Cells Fabricated Using a Ga ₂ O ₃ Thin Film as N-Type Layer Minami, Tadatsugu; Nishi, Yuki; Miyata, Toshihiro Applied Physics Express, Vol. 6, Issue 4 https://doi.org/10.7567/APEX.6.044101	journal	April 2013
The System Alumina-Gallia-Water Hill, V. G.; Roy, Rustum; Osborn, E. F. Journal of the American Ceramic Society, Vol. 35, Issue 6 https://doi.org/10.1111/j.1151-2916.1952.tb13087.x	journal	June 1952
Absorption and Reflection of Vapor Grown Single Crystal Platelets of β-Ga ₂ O ₃ Matsumoto, Takashi; Aoki, Masaharu; Kinoshita, Akira Japanese Journal of Applied Physics, Vol. 13, Issue 10 https://doi.org/10.1143/JJAP.13.1578	journal	October 1974
$\hbox{Ga}_{2} \hbox{O}_{3}$ Schottky Barrier Diodes Fabricated by Using Single-Crystal $\beta$– $\hbox{Ga}_{2} \hbox{O}_{3}$ (010) Substrates Sasaki, Kohei; Higashiwaki, Masataka; Kuramata, Akito IEEE Electron Device Letters, Vol. 34, Issue 4 https://doi.org/10.1109/LED.2013.2244057	journal	April 2013
Brillouin zone and band structure of β-Ga ₂ O ₃ : Brillouin zone and band structure of β-Ga Peelaers, Hartwin; Van de Walle, Chris G. physica status solidi (b), Vol. 252, Issue 4 https://doi.org/10.1002/pssb.201451551	journal	January 2015
On the feasibility of p-type Ga ₂ O ₃ Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico Applied Physics Letters, Vol. 112, Issue 3 https://doi.org/10.1063/1.5009423	journal	January 2018
Band alignment and electrical properties of Al ₂ O ₃ / β -Ga ₂ O ₃ heterojunctions Kamimura, Takafumi; Sasaki, Kohei; Hoi Wong, Man Applied Physics Letters, Vol. 104, Issue 19 https://doi.org/10.1063/1.4876920	journal	May 2014
Band alignment of Al 2 O 3 with (−201) β-Ga 2 O 3 Carey, Patrick H.; Ren, F.; Hays, David C. Vacuum, Vol. 142 https://doi.org/10.1016/j.vacuum.2017.05.006	journal	August 2017
Anisotropy of electrical and optical properties in β-Ga2O3 single crystals Ueda, Naoyuki; Hosono, Hideo; Waseda, Ryuta Applied Physics Letters, Vol. 71, Issue 7 https://doi.org/10.1063/1.119693	journal	August 1997
Growth and Band Gap Control of Corundum-Structured $\alpha$-(AlGa)$_{2}$O$_{3}$ Thin Films on Sapphire by Spray-Assisted Mist Chemical Vapor Deposition Ito, Hiroshi; Kaneko, Kentaro; Fujita, Shizuo Japanese Journal of Applied Physics, Vol. 51 https://doi.org/10.1143/JJAP.51.100207	journal	October 2012
Enhanced thermal stability of alpha gallium oxide films supported by aluminum doping Lee, Sam-Dong; Ito, Yoshito; Kaneko, Kentaro Japanese Journal of Applied Physics, Vol. 54, Issue 3 https://doi.org/10.7567/JJAP.54.030301	journal	February 2015
Oxygen vacancies and donor impurities in β-Ga2O3 Varley, J. B.; Weber, J. R.; Janotti, A. Applied Physics Letters, Vol. 97, Issue 14 https://doi.org/10.1063/1.3499306	journal	October 2010
Electronic Band Structure of Al2O3, with Comparison to Alon and AIN French, Roger H. Journal of the American Ceramic Society, Vol. 73, Issue 3 https://doi.org/10.1111/j.1151-2916.1990.tb06541.x	journal	March 1990
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

Cited By (19)

Quasiparticle Self‐Consistent GW Study of (Ga _{1− x} Al _x ) ₂ O ₃ Alloys in Monoclinic and Corundum Structures Ratnaparkhe, Amol; Lambrecht, Walter R. L. physica status solidi (b), Vol. 257, Issue 1 https://doi.org/10.1002/pssb.201900317	journal	September 2019
Mechanism Behind the Easy Exfoliation of Ga ₂ O ₃ Ultra‐Thin Film Along (100) Surface Barman, Sajib K.; Huda, Muhammad N. physica status solidi (RRL) – Rapid Research Letters, Vol. 13, Issue 5 https://doi.org/10.1002/pssr.201800554	journal	January 2019
Valence- and Conduction-Band Offsets for Atomic-Layer-Deposited Al2O3 on (010) (Al0.14Ga0.86)2O3 Fares, Chaker; Ren, F.; Lambers, Eric Journal of Electronic Materials, Vol. 48, Issue 3 https://doi.org/10.1007/s11664-018-06885-x	journal	January 2019
Transition from electron accumulation to depletion at β-Ga ₂ O ₃ surfaces: The role of hydrogen and the charge neutrality level Swallow, J. E. N.; Varley, J. B.; Jones, L. A. H. APL Materials, Vol. 7, Issue 2 https://doi.org/10.1063/1.5054091	journal	February 2019
Valence band offsets for CuI on (-201) bulk Ga ₂ O ₃ and epitaxial (010) (Al _0.14 Ga _0.86 ) ₂ O ₃ Fares, Chaker; Ren, F.; Hays, David C. Applied Physics Letters, Vol. 113, Issue 18 https://doi.org/10.1063/1.5055941	journal	October 2018
Perspective: Ga ₂ O ₃ for ultra-high power rectifiers and MOSFETS Pearton, S. J.; Ren, Fan; Tadjer, Marko Journal of Applied Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.5062841	journal	December 2018
Electronic properties of monoclinic (In _x Ga _1-x ) ₂ O ₃ alloys by first-principle Liu, Xiaoli; Tan, Chee-Keong AIP Advances, Vol. 9, Issue 3 https://doi.org/10.1063/1.5093195	journal	March 2019
Dielectric function tensor (1.5 eV to 9.0 eV), anisotropy, and band to band transitions of monoclinic β -(Al _x Ga _1– _x ) ₂ O ₃ ( x ≤ 0.21) films Hilfiker, Matthew; Kilic, Ufuk; Mock, Alyssa Applied Physics Letters, Vol. 114, Issue 23 https://doi.org/10.1063/1.5097780	journal	June 2019
MOCVD epitaxy of β -(Al _x Ga _1−x ) ₂ O ₃ thin films on (010) Ga ₂ O ₃ substrates and N-type doping Anhar Uddin Bhuiyan, A. F. M.; Feng, Zixuan; Johnson, Jared M. Applied Physics Letters, Vol. 115, Issue 12 https://doi.org/10.1063/1.5123495	journal	September 2019
Erratum: “Structural and electronic properties of Ga ₂ O ₃ -Al ₂ O ₃ alloys” [Appl. Phys. Lett. 112 , 242101 (2018)] Peelaers, Hartwin; Varley, Joel B.; Speck, James S. Applied Physics Letters, Vol. 115, Issue 15 https://doi.org/10.1063/1.5127763	journal	October 2019
Ab initio study of enhanced thermal conductivity in ordered AlGaO ₃ alloys Mu, Sai; Peelaers, Hartwin; Van de Walle, Chris G. Applied Physics Letters, Vol. 115, Issue 24 https://doi.org/10.1063/1.5131755	journal	December 2019
Phase transformation in MOCVD growth of (Al _x Ga _1−x ) ₂ O ₃ thin films Bhuiyan, A. F. M. Anhar Uddin; Feng, Zixuan; Johnson, Jared M. APL Materials, Vol. 8, Issue 3 https://doi.org/10.1063/1.5140345	journal	March 2020
The diverse electronic properties of C/BN heteronanotubes with polar discontinuity Wang, Yuanyuan; Wei, Wei; Wang, Hao Journal of Physics D: Applied Physics, Vol. 52, Issue 21 https://doi.org/10.1088/1361-6463/ab035f	journal	March 2019
Valence and conduction band offsets for sputtered AZO and ITO on (010) (Al _0.14 Ga _0.86 ) ₂ O ₃ Fares, Chaker; Ren, F.; Lambers, Eric Semiconductor Science and Technology, Vol. 34, Issue 2 https://doi.org/10.1088/1361-6641/aaf8d7	journal	January 2019
First-principle investigation of monoclinic (Al _x In _y Ga _{1− x − y} ) ₂ O ₃ quaternary alloys Liu, Xiaoli; Tan, Chee-Keong Semiconductor Science and Technology, Vol. 35, Issue 2 https://doi.org/10.1088/1361-6641/ab607c	journal	January 2020
Band alignment at surfaces and heterointerfaces of ${Al}_{2} O_{3}$ , ${Ga}_{2} O_{3}$ , ${In}_{2} O_{3}$ , and related group-III oxide polymorphs: A first-principles study Hinuma, Yoyo; Gake, Tomoya; Oba, Fumiyasu Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.084605	journal	August 2019
Band Offsets for Atomic Layer Deposited HfSiO ₄ on (Al _0.14 Ga _0.86 ) ₂ O ₃ Fares, Chaker; Ren, F.; Lambers, Eric ECS Journal of Solid State Science and Technology, Vol. 7, Issue 10 https://doi.org/10.1149/2.0041810jss	journal	January 2018
Electronic Properties of Ga ₂ O ₃ Polymorphs Lyons, John L. ECS Journal of Solid State Science and Technology, Vol. 8, Issue 7 https://doi.org/10.1149/2.0331907jss	journal	January 2019
Erratum: “Structural and electronic properties of Ga ₂ O ₃ -Al ₂ O ₃ alloys” [Appl. Phys. Lett. 112 , 242101 (2018)] Peelaers, Hartwin; Varley, Joel B.; Speck, James S. Applied Physics Letters, Vol. 118, Issue 25 https://doi.org/10.1063/5.0059239	journal	June 2021