Indium Gallium Oxide Alloys: Electronic Structure, Optical Gap, Surface Space Charge, and Chemical Trends within Common-Cation Semiconductors

Swallow, Jack E. N.; Palgrave, Robert G.; Murgatroyd, Philip A. E.; Regoutz, Anna; Lorenz, Michael; Hassa, Anna; Grundmann, Marius; von Wenckstern, Holger; Varley, Joel B.; Veal, Tim D.

doi:10.1021/acsami.0c16021

Title: Indium Gallium Oxide Alloys: Electronic Structure, Optical Gap, Surface Space Charge, and Chemical Trends within Common-Cation Semiconductors

Journal Article · 10 January 2021 · ACS Applied Materials and Interfaces

DOI: https://doi.org/10.1021/acsami.0c16021 · OSTI ID:1765432

Swallow, Jack E. N. ^[1];

^[2]; Murgatroyd, Philip A. E. ^[3];

^[2];

^[4]; Hassa, Anna ^[4];

^[4]; von Wenckstern, Holger ^[4];

^[5];

^[3]

Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool L69 7ZF, U.K., Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, U.K.
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool L69 7ZF, U.K.
Felix Bloch Institute for Solid State Physics, Universität Leipzig, Leipzig, Germany
Lawrence Livermore National Laboratory, Livermore, California 94550, United States

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1765432

Report Number(s):: LLNL-JRNL--814954

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 2 Vol. 13; ISSN 1944-8244

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (71)

Research on III-V Semiconductor Interfaces: Its Impact on Technology and Devices L�th, H. physica status solidi (a), Vol. 187, Issue 1 https://doi.org/10.1002/1521-396X(200109)187:1<33::AID-PSSA33>3.0.CO;2-9	journal	September 2001
Database-Driven Materials Selection for Semiconductor Heterojunction Design Shapera, Ethan P.; Schleife, André Advanced Theory and Simulations, Vol. 1, Issue 10 https://doi.org/10.1002/adts.201800075	journal	August 2018
A Review of the Segmented‐Target Approach to Combinatorial Material Synthesis by Pulsed‐Laser Deposition von Wenckstern, Holger; Kneiß, Max; Hassa, Anna physica status solidi (b), Vol. 257, Issue 7 https://doi.org/10.1002/pssb.201900626	journal	December 2019
Properties of Ga ₂ O ₃ -based (In _x Ga _{1- x} ) ₂ O ₃ alloy thin films grown by molecular beam epitaxy Oshima, Takayoshi; Fujita, Shizuo physica status solidi (c), Vol. 5, Issue 9 https://doi.org/10.1002/pssc.200779297	journal	July 2008
Synthesis and structure of phases in the In2O3Ga2O3 system Shannon, R. D.; Prewitt, C. T. Journal of Inorganic and Nuclear Chemistry, Vol. 30, Issue 6 https://doi.org/10.1016/0022-1902(68)80277-5	journal	July 1968
Average-energy-of-configuration Hartree-Fock results for the atoms helium to radon Froese Fischer, Charlotte Atomic Data and Nuclear Data Tables, Vol. 12, Issue 1 https://doi.org/10.1016/0092-640X(73)90014-4	journal	August 1973
Structural and optical properties of Ga2(1−x)In2xO3 films prepared on α-Al2O3 (0001) by MOCVD Yang, Fan; Ma, Jin; Luan, Caina Applied Surface Science, Vol. 255, Issue 8 https://doi.org/10.1016/j.apsusc.2008.10.129	journal	February 2009
Electronic and surface properties of Ga-doped In2O3 ceramics Regoutz, A.; Egdell, R. G.; Morgan, D. J. Applied Surface Science, Vol. 349 https://doi.org/10.1016/j.apsusc.2015.04.106	journal	September 2015
The role of surface electron accumulation and bulk doping for gas-sensing explored with single-crystalline In2O3 thin films Rombach, Julius; Papadogianni, Alexandra; Mischo, Markus Sensors and Actuators B: Chemical, Vol. 236 https://doi.org/10.1016/j.snb.2016.03.079	journal	November 2016
Influence of Polymorphism on the Electronic Structure of Ga ₂ O ₃ Swallow, Jack E. N.; Vorwerk, Christian; Mazzolini, Piero Chemistry of Materials, Vol. 32, Issue 19 https://doi.org/10.1021/acs.chemmater.0c02465	journal	September 2020
Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels Varley, Joel B.; Samanta, Amit; Lordi, Vincenzo The Journal of Physical Chemistry Letters, Vol. 8, Issue 20 https://doi.org/10.1021/acs.jpclett.7b02333	journal	October 2017
Processing Strategies for High-Performance Schottky Contacts on n-Type Oxide Semiconductors: Insights from In ₂ O ₃ Michel, Jonas; Splith, Daniel; Rombach, Julius ACS Applied Materials & Interfaces, Vol. 11, Issue 30 https://doi.org/10.1021/acsami.9b06455	journal	July 2019
Valence Band Modification of a (Ga _x In _{1– x} ) ₂ O ₃ Solid Solution System Fabricated by Combinatorial Synthesis Nagata, Takahiro; Hoga, Takeshi; Yamashita, Akihiro ACS Combinatorial Science, Vol. 22, Issue 9 https://doi.org/10.1021/acscombsci.0c00033	journal	July 2020
Properties of Schottky Barrier Diodes on (In _x Ga _{1– x} ) ₂ O ₃ for 0.01 ≤ x ≤ 0.85 Determined by a Combinatorial Approach von Wenckstern, H.; Splith, D.; Werner, A. ACS Combinatorial Science, Vol. 17, Issue 12 https://doi.org/10.1021/acscombsci.5b00084	journal	November 2015
Configuration Energies of the Main Group Elements Mann, Joseph B.; Meek, Terry L.; Allen, Leland C. Journal of the American Chemical Society, Vol. 122, Issue 12 https://doi.org/10.1021/ja992866e	journal	March 2000
Past achievements and future challenges in the development of optically transparent electrodes Ellmer, Klaus Nature Photonics, Vol. 6, Issue 12 https://doi.org/10.1038/nphoton.2012.282	journal	November 2012
Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals Wei, Su-Huai; Zunger, Alex Applied Physics Letters, Vol. 72, Issue 16 https://doi.org/10.1063/1.121249	journal	April 1998
Band parameters for III–V compound semiconductors and their alloys Vurgaftman, I.; Meyer, J. R.; Ram-Mohan, L. R. Journal of Applied Physics, Vol. 89, Issue 11, p. 5815-5875 https://doi.org/10.1063/1.1368156	journal	June 2001
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
Temperature dependence of the fundamental band gap of InN Wu, J.; Walukiewicz, W.; Shan, W. Journal of Applied Physics, Vol. 94, Issue 7 https://doi.org/10.1063/1.1605815	journal	October 2003
Schottky barrier height of n ‐In _x Ga _{1− x} As diodes Kajiyama, K.; Mizushima, Y.; Sakata, S. Applied Physics Letters, Vol. 23, Issue 8 https://doi.org/10.1063/1.1654957	journal	October 1973
Crystal Structure of β‐Ga ₂ O ₃ Geller, S. The Journal of Chemical Physics, Vol. 33, Issue 3 https://doi.org/10.1063/1.1731237	journal	September 1960
Transition from electron accumulation to depletion at InGaN surfaces Veal, T. D.; Jefferson, P. H.; Piper, L. F. J. Applied Physics Letters, Vol. 89, Issue 20 https://doi.org/10.1063/1.2387976	journal	November 2006
Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations Schleife, A.; Fuchs, F.; Rödl, C. Applied Physics Letters, Vol. 94, Issue 1 https://doi.org/10.1063/1.3059569	journal	January 2009
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
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
Role of oxygen vacancy defect states in the n -type conduction of β-Ga2O3 Hajnal, Zoltán; Miró, József; Kiss, Gábor Journal of Applied Physics, Vol. 86, Issue 7 https://doi.org/10.1063/1.371289	journal	October 1999
Band bending and surface defects in β -Ga ₂ O ₃ Lovejoy, T. C.; Chen, Renyu; Zheng, X. Applied Physics Letters, Vol. 100, Issue 18 https://doi.org/10.1063/1.4711014	journal	April 2012
Lattice parameters and Raman-active phonon modes of (In _x Ga _1– _x ) ₂ O ₃ for x < 0.4 Kranert, Christian; Lenzner, Jörg; Jenderka, Marcus Journal of Applied Physics, Vol. 116, Issue 1 https://doi.org/10.1063/1.4886895	journal	July 2014
Dielectric function in the NIR-VUV spectral range of (In _x Ga ₁₋ _x ) ₂ O ₃ thin films Schmidt-Grund, R.; Kranert, C.; Böntgen, T. Journal of Applied Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.4891521	journal	August 2014
Temperature-dependent exciton resonance energies and their correlation with IR-active optical phonon modes in β-Ga2O3 single crystals Onuma, T.; Saito, S.; Sasaki, K. Applied Physics Letters, Vol. 108, Issue 10 https://doi.org/10.1063/1.4943175	journal	March 2016
Visible-blind and solar-blind ultraviolet photodiodes based on (In _x Ga ₁₋ _x ) ₂ O ₃ Zhang, Zhipeng; von Wenckstern, Holger; Lenzner, Jörg Applied Physics Letters, Vol. 108, Issue 12 https://doi.org/10.1063/1.4944860	journal	March 2016
A review of Ga ₂ O ₃ materials, processing, and devices Pearton, S. J.; Yang, Jiancheng; Cary, Patrick H. Applied Physics Reviews, Vol. 5, Issue 1 https://doi.org/10.1063/1.5006941	journal	March 2018
Iron and intrinsic deep level states in Ga ₂ O ₃ Ingebrigtsen, M. E.; Varley, J. B.; Kuznetsov, A. Yu. Applied Physics Letters, Vol. 112, Issue 4 https://doi.org/10.1063/1.5020134	journal	January 2018
Effects of alloy composition and Si-doping on vacancy defect formation in (In _x Ga _1– _x ) ₂ O ₃ thin films Prozheeva, V.; Hölldobler, R.; von Wenckstern, H. Journal of Applied Physics, Vol. 123, Issue 12 https://doi.org/10.1063/1.5022245	journal	March 2018
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
Epitaxial stabilization of single phase κ -(In _x Ga _{1− x} ) ₂ O ₃ thin films up to x = 0.28 on c-sapphire and κ -Ga ₂ O ₃ (001) templates by tin-assisted VCCS-PLD Kneiß, M.; Hassa, A.; Splith, D. APL Materials, Vol. 7, Issue 10 https://doi.org/10.1063/1.5120578	journal	October 2019
The 2016 oxide electronic materials and oxide interfaces roadmap Lorenz, M.; Ramachandra Rao, M. S.; Venkatesan, T. Journal of Physics D: Applied Physics, Vol. 49, Issue 43 https://doi.org/10.1088/0022-3727/49/43/433001	journal	October 2016
Structural and optical properties of (In,Ga) ₂ O ₃ thin films and characteristics of Schottky contacts thereon Wenckstern, H. von; Splith, D.; Purfürst, M. Semiconductor Science and Technology, Vol. 30, Issue 2 https://doi.org/10.1088/0268-1242/30/2/024005	journal	January 2015
Bethe–Salpeter calculation of optical-absorption spectra of In ₂ O ₃ and Ga ₂ O ₃ Varley, Joel B.; Schleife, André Semiconductor Science and Technology, Vol. 30, Issue 2 https://doi.org/10.1088/0268-1242/30/2/024010	journal	January 2015
Electrical conductivity of In ₂ O ₃ and Ga ₂ O ₃ after low temperature ion irradiation; implications for instrinsic defect formation and charge neutrality level Vines, L.; Bhoodoo, C.; von Wenckstern, H. Journal of Physics: Condensed Matter, Vol. 30, Issue 2 https://doi.org/10.1088/1361-648X/aa9e2a	journal	December 2017
Optical Absorption and Photoconductivity in the Band Edge of β − Ga 2 O 3 Tippins, H. H. Physical Review, Vol. 140, Issue 1A https://doi.org/10.1103/PhysRev.140.A316	journal	October 1965
Acoustic deformation potentials and heterostructure band offsets in semiconductors Cardona, Manuel; Christensen, Niels E. Physical Review B, Vol. 35, Issue 12 https://doi.org/10.1103/PhysRevB.35.6182	journal	April 1987
Role of metal d states in II-VI semiconductors Wei, S. -H.; Zunger, Alex Physical Review B, Vol. 37, Issue 15 https://doi.org/10.1103/PhysRevB.37.8958	journal	May 1988
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 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
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
Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends Wei, Su-Huai; Zunger, Alex Physical Review B, Vol. 60, Issue 8 https://doi.org/10.1103/PhysRevB.60.5404	journal	August 1999
Electronic band structure of indium tin oxide and criteria for transparent conducting behavior Mryasov, O.; Freeman, A. Physical Review B, Vol. 64, Issue 23 https://doi.org/10.1103/PhysRevB.64.233111	journal	December 2001
Breakdown of the band-gap-common-cation rule: The origin of the small band gap of InN Wei, Su-Huai; Nie, Xiliang; Batyrev, Iskander G. Physical Review B, Vol. 67, Issue 16 https://doi.org/10.1103/PhysRevB.67.165209	journal	April 2003
s − d coupling in zinc-blende semiconductors Persson, Clas; Zunger, Alex Physical Review B, Vol. 68, Issue 7 https://doi.org/10.1103/PhysRevB.68.073205	journal	August 2003
Ab initio all-electron calculation of absolute volume deformation potentials of IV-IV, III-V, and II-VI semiconductors: The chemical trends Li, Yong-Hua; Gong, X. G.; Wei, Su-Huai Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/PhysRevB.73.245206	journal	June 2006
Band structure of indium oxide: Indirect versus direct band gap Erhart, Paul; Klein, Andreas; Egdell, Russell G. Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.153205	journal	April 2007
Phase stability, electronic structure, and optical properties of indium oxide polytypes Karazhanov, S. Zh.; Ravindran, P.; Vajeeston, P. Physical Review B, Vol. 76, Issue 7 https://doi.org/10.1103/PhysRevB.76.075129	journal	August 2007
Quasiparticle band structure based on a generalized Kohn-Sham scheme Fuchs, F.; Furthmüller, J.; Bechstedt, F. Physical Review B, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevB.76.115109	journal	September 2007
Indium-oxide polymorphs from first principles: Quasiparticle electronic states Fuchs, F.; Bechstedt, F. Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/PhysRevB.77.155107	journal	April 2008
Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations King, P. D. C.; Veal, T. D.; Schleife, A. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.205205	journal	May 2009
Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In 2 O 3 King, P. D. C.; Veal, T. D.; Fuchs, F. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.205211	journal	May 2009
Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide Walsh, Aron; Catlow, C. Richard A.; Zhang, K. H. L. Physical Review B, Vol. 83, Issue 16 https://doi.org/10.1103/PhysRevB.83.161202	journal	April 2011
Total valence-band densities of states of III-V and II-VI compounds from x-ray photoemission spectroscopy Ley, L.; Pollak, R. A.; McFeely, F. R. Physical Review B, Vol. 9, Issue 2 https://doi.org/10.1103/PhysRevB.9.600	journal	January 1974
( 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
Near valence-band electronic properties of semiconducting β − Ga 2 O 3 (100) single crystals Navarro-Quezada, A.; Alamé, S.; Esser, N. Physical Review B, Vol. 92, Issue 19 https://doi.org/10.1103/PhysRevB.92.195306	journal	November 2015
Quasiparticle bands and spectra of Ga 2 O 3 polymorphs Furthmüller, J.; Bechstedt, F. Physical Review B, Vol. 93, Issue 11 https://doi.org/10.1103/PhysRevB.93.115204	journal	March 2016
Nature of the Band Gap of In 2 O 3 Revealed by First-Principles Calculations and X-Ray Spectroscopy Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevLett.100.167402	journal	April 2008
Surface Electron Accumulation and the Charge Neutrality Level in In 2 O 3 King, P. D. C.; Veal, T. D.; Payne, D. J. Physical Review Letters, Vol. 101, Issue 11 https://doi.org/10.1103/PhysRevLett.101.116808	journal	September 2008
Role of d orbitals in valence-band offsets of common-anion semiconductors Wei, Su-Huai; Zunger, Alex Physical Review Letters, Vol. 59, Issue 1 https://doi.org/10.1103/PhysRevLett.59.144	journal	July 1987
‘‘Absolute’’ deformation potentials: Formulation and ab initio calculations for semiconductors Van de Walle, Chris G.; Martin, Richard M. Physical Review Letters, Vol. 62, Issue 17 https://doi.org/10.1103/PhysRevLett.62.2028	journal	April 1989
Stable and High-Performance Indium Oxide Thin-Film Transistor by Ga Doping Kim, Youn Goo; Kim, Taehun; Avis, Christophe IEEE Transactions on Electron Devices, Vol. 63, Issue 3 https://doi.org/10.1109/TED.2016.2518703	journal	March 2016
High Mobility a-IGO Films Produced at Room Temperature and Their Application in TFTs Gonçalves, G.; Barquinha, P.; Pereira, L. Electrochemical and Solid-State Letters, Vol. 13, Issue 1 https://doi.org/10.1149/1.3257613	journal	January 2010
Indium Gallium Oxide Thin Film Transistor for Two-Stage UV Sensor Application Huang, Wei-Lun; Hsu, Ming-Hung; Chang, Sheng-Po ECS Journal of Solid State Science and Technology, Vol. 8, Issue 7 https://doi.org/10.1149/2.0251907jss	journal	January 2019
Theoretical photoionization cross sections from 1 to 1500 keV. Scofield, J. H. https://doi.org/10.2172/4545040	report	January 1973

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Title: Indium Gallium Oxide Alloys: Electronic Structure, Optical Gap, Surface Space Charge, and Chemical Trends within Common-Cation Semiconductors

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