Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties

Banerjee, Swastika; Jiang, Xiangwei; Wang, Lin-Wang

doi:10.1039/c7cp08565f

Title: Designing a porous-crystalline structure of β-Ga₂O₃: a potential approach to tune its opto-electronic properties

Journal Article · Tue Mar 06 00:00:00 EST 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c7cp08565f· OSTI ID:1543788

^[1]; Jiang, Xiangwei ^[2]; Wang, Lin-Wang ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Chinese Academy of Sciences (CAS), Beijing (China)

β-Ga₂O₃ has drawn recent attention as a state-of-the-art electronic material due to its stability, optical transparency and appealing performance in power devices. However, it has also found a wider range of opto-electronic applications including photocatalysis, especially in its porous form. For such applications, a lower band gap must be obtained and an electron–hole spatial separation would be beneficial. Like many other metal oxides (e.g. Al₂O₃), Ga₂O₃ can also form various types of porous structure. Herein, we investigate how its optical and electronic properties can be changed in a particular porous structure with stoichiometrically balanced and extended vacancy channels. We apply a set of first principles computational methods to investigate the formation and the structural, dynamic, and opto-electronic properties. We find that such an extended vacancy channel is mechanically stable and has relatively low formation energy. We also find that this results in a spatial separation of the electron and hole, forming a long-lived charge transfer state that has desirable characteristics for a photocatalyst. In addition, the electronic band gap reduces to the vis-region unlike the transparency in the pure β-Ga₂O₃ crystal. Thus, our systematic study is promising for the application of such a porous structure of β-Ga₂O₃ as a versatile electronic material.

View Accepted Manuscript (DOE)

Cite

Export

Save

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), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Chinese Academy of Sciences (CAS)

Grant/Contract Number:: AC02-05CH11231; 11574304; 11774338; 2016109

OSTI ID:: 1543788

Alternate ID(s):: OSTI ID: 1434090

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 14; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 5 works

Citation information provided by
Web of Science

References (50)

Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes Rettie, Alexander J. E.; Chemelewski, William D.; Emin, David The Journal of Physical Chemistry Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acs.jpclett.5b02143	journal	January 2016
Graphene oxide as a chemically tunable platform for optical applications Loh, Kian Ping; Bao, Qiaoliang; Eda, Goki Nature Chemistry, Vol. 2, Issue 12 https://doi.org/10.1038/nchem.907	journal	November 2010
Photocatalytic water splitting by RuO2-loaded metal oxides and nitrides with d0- and d10 -related electronic configurations Inoue, Yasunobu Energy & Environmental Science, Vol. 2, Issue 4 https://doi.org/10.1039/b816677n	journal	January 2009
Generalized gradient approximation for the exchange-correlation hole of a many-electron system Perdew, John P.; Burke, Kieron; Wang, Yue Physical Review B, Vol. 54, Issue 23 https://doi.org/10.1103/PhysRevB.54.16533	journal	December 1996
Direct Synthesis of Gallium Oxide Tubes, Nanowires, and Nanopaintbrushes Sharma, Shashank; Sunkara, Mahendra K. Journal of the American Chemical Society, Vol. 124, Issue 41 https://doi.org/10.1021/ja027086b	journal	October 2002
A family of solar light responsive photocatalysts obtained using Zn ²⁺ Me ³⁺ (Me = Al/Ga) LDHs doped with Ga ₂ O ₃ and In ₂ O ₃ and their derived mixed oxides: a case study of phenol/4-nitrophenol decomposition Carja, Gabriela; Grosu, Elena Florentina; Mureseanu, Mihaela Catalysis Science & Technology, Vol. 7, Issue 22 https://doi.org/10.1039/C7CY01404J	journal	January 2017
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
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
Sonication-Assisted Synthesis of Gallium Oxide Suspensions Featuring Trap State Absorption: Test of Photochemistry Syed, Nitu; Zavabeti, Ali; Mohiuddin, Md Advanced Functional Materials, Vol. 27, Issue 43 https://doi.org/10.1002/adfm.201702295	journal	September 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
Semiconductor-based Photocatalytic Hydrogen Generation Chen, Xiaobo; Shen, Shaohua; Guo, Liejin Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr1001645	journal	November 2010
Surface defects decorated zinc doped gallium oxynitride nanowires with high photocatalytic activity Cheng, Jing; Wang, Yuting; Xing, Yan Applied Catalysis B: Environmental, Vol. 209 https://doi.org/10.1016/j.apcatb.2017.03.004	journal	July 2017
On the Growth of Highly Ordered Pores in Anodized Aluminum Oxide Li, Feiyue; Zhang, Lan; Metzger, Robert M. Chemistry of Materials, Vol. 10, Issue 9 https://doi.org/10.1021/cm980163a	journal	September 1998
Overall water splitting using (oxy)nitride photocatalysts Maeda, Kazuhiko; Teramura, Kentaro; Saito, Nobuo Pure and Applied Chemistry, Vol. 78, Issue 12 https://doi.org/10.1351/pac200678122267	journal	January 2006
Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides Asahi, R. Science, Vol. 293, Issue 5528 https://doi.org/10.1126/science.1061051	journal	July 2001
Highly porous gallium oxide with a high CO2 affinity for the photocatalytic conversion of carbon dioxide into methane Park, Hang-ah; Choi, Jung Hoon; Choi, Kyung Min Journal of Materials Chemistry, Vol. 22, Issue 12 https://doi.org/10.1039/c2jm30337j	journal	January 2012
Density-functional method for very large systems with LCAO basis sets S�nchez-Portal, Daniel; Ordej�n, Pablo; Artacho, Emilio International Journal of Quantum Chemistry, Vol. 65, Issue 5 https://doi.org/10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V	journal	January 1997
Highly Porous (TiO ₂ −SiO ₂ −TeO ₂ )/Al ₂ O ₃ /TiO ₂ Composite Nanostructures on Glass with Enhanced Photocatalysis Fabricated by Anodization and Sol−Gel Process Chu, Song-Zhu; Inoue, Satoru; Wada, Kenji The Journal of Physical Chemistry B, Vol. 107, Issue 27 https://doi.org/10.1021/jp0349684	journal	July 2003
Stability of formate species on β-Ga2O3 Calatayud, M.; Collins, S. E.; Baltanás, M. A. Physical Chemistry Chemical Physics, Vol. 11, Issue 9 https://doi.org/10.1039/b800519b	journal	January 2009
Photonic nanostructures for solar energy conversion Zheng, Xiuzhen; Zhang, Liwu Energy & Environmental Science, Vol. 9, Issue 8 https://doi.org/10.1039/C6EE01182A	journal	January 2016
Self-consistent order- $N$ density-functional calculations for very large systems Ordejón, Pablo; Artacho, Emilio; Soler, José M. Physical Review B, Vol. 53, Issue 16 https://doi.org/10.1103/PhysRevB.53.R10441	journal	April 1996
Photocatalytic conversion of methane and carbon dioxide over gallium oxide Yuliati, Leny; Itoh, Hideaki; Yoshida, Hisao Chemical Physics Letters, Vol. 452, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.12.051	journal	February 2008
Band structure of ${MoS}_{2},$ ${MoSe}_{2},$ and $α - {MoTe}_{2} :$ Angle-resolved photoelectron spectroscopy and ab initio calculations Böker, Th.; Severin, R.; Müller, A. Physical Review B, Vol. 64, Issue 23 https://doi.org/10.1103/PhysRevB.64.235305	journal	November 2001
A Unified Picture of Water Oxidation on Bare and Gallium Oxide-Covered Hematite from Density Functional Theory Ulman, Kanchan; Nguyen, Manh-Thuong; Seriani, Nicola ACS Catalysis, Vol. 7, Issue 3 https://doi.org/10.1021/acscatal.6b03162	journal	February 2017
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
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
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
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
Heterojunction Photocatalysts Low, Jingxiang; Yu, Jiaguo; Jaroniec, Mietek Advanced Materials, Vol. 29, Issue 20 https://doi.org/10.1002/adma.201601694	journal	February 2017
Synthesis of Al2O3 with tunable pore size for efficient formaldehyde oxidation degradation performance Mei, Jing; Shao, Yamin; Lu, Shaoxiang Journal of Materials Science, Vol. 53, Issue 5 https://doi.org/10.1007/s10853-017-1795-x	journal	November 2017
Inclusion of size controlled gallium oxide nanoparticles into highly ordered 3D mesoporous silica with tunable pore diameters and their unusual catalytic performance Oveisi, H.; Anand, C.; Mano, A. Journal of Materials Chemistry, Vol. 20, Issue 45 https://doi.org/10.1039/c0jm02006k	journal	January 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
Characterization of the Porous Structure of SBA-15 Kruk, Michal; Jaroniec, Mietek; Ko, Chang Hyun Chemistry of Materials, Vol. 12, Issue 7 https://doi.org/10.1021/cm000164e	journal	July 2000
Experimental electronic structure of In ₂ O ₃ and Ga ₂ O ₃ Janowitz, Christoph; Scherer, Valentina; Mohamed, Mansour New Journal of Physics, Vol. 13, Issue 8 https://doi.org/10.1088/1367-2630/13/8/085014	journal	August 2011
First-principles study of the structural, electronic, and optical properties of ${Ga}_{2} O_{3}$ in its monoclinic and hexagonal phases He, Haiying; Orlando, Roberto; Blanco, Miguel A. Physical Review B, Vol. 74, Issue 19 https://doi.org/10.1103/PhysRevB.74.195123	journal	November 2006
Adsorbed Species of CO ₂ and H ₂ on Ga ₂ O ₃ for the Photocatalytic Reduction of CO ₂ Tsuneoka, Hideo; Teramura, Kentaro; Shishido, Tetsuya The Journal of Physical Chemistry C, Vol. 114, Issue 19 https://doi.org/10.1021/jp910835k	journal	April 2010
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Lany, Stephan; Zunger, Alex Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085202	journal	August 2009
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions Ju, Ming-Gang; Wang, Xiang; Liang, WanZhen J. Mater. Chem. A, Vol. 2, Issue 40 https://doi.org/10.1039/C4TA03193H	journal	January 2014
MBE grown Ga2O3 and its power device applications Sasaki, Kohei; Higashiwaki, Masataka; Kuramata, Akito Journal of Crystal Growth, Vol. 378 https://doi.org/10.1016/j.jcrysgro.2013.02.015	journal	September 2013
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
Temperature-dependent index of refraction of monoclinic Ga_2O_3 single crystal Bhaumik, Indranil; Bhatt, R.; Ganesamoorthy, S. Applied Optics, Vol. 50, Issue 31 https://doi.org/10.1364/AO.50.006006	journal	January 2011
A chemically driven insulator–metal transition in non-stoichiometric and amorphous gallium oxide Nagarajan, Lakshmi; De Souza, Roger A.; Samuelis, Dominik Nature Materials, Vol. 7, Issue 5 https://doi.org/10.1038/nmat2164	journal	April 2008
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Highly Active Mesoporous Nb-W Oxide Solid-Acid Catalyst Tagusagawa, Caio; Takagaki, Atsushi; Iguchi, Ai Angewandte Chemie, Vol. 122, Issue 6 https://doi.org/10.1002/ange.200904791	journal	December 2009
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
Highly Active Mesoporous Nb-W Oxide Solid-Acid Catalyst Tagusagawa, Caio; Takagaki, Atsushi; Iguchi, Ai Angewandte Chemie International Edition, Vol. 49, Issue 6 https://doi.org/10.1002/anie.200904791	journal	February 2010
Highly Porous (TiO2—SiO2—TeO2) /Al2O3/TiO2 Composite Nanostructures on Glass with Enhanced Photocatalysis Fabricated by Anodization and Sol—Gel Process. Chu, Song-Zhu; Inoue, Satoru; Wada, Kenji ChemInform, Vol. 34, Issue 41 https://doi.org/10.1002/chin.200341028	journal	October 2003
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
Selfconsistent order-N density-functional calculations for very large systems Ordejon, Pablo; Artacho, Emilio; Soler, Jose M. arXiv https://doi.org/10.48550/arxiv.cond-mat/9601002	text	January 1996

Cited By (1)

Two-dimensional O-phase group III monochalcogenides for photocatalytic water splitting Wen, Cuilian; Zhang, Zhiyuan; Guo, Zhonglu Journal of Physics: Condensed Matter, Vol. 32, Issue 6 https://doi.org/10.1088/1361-648x/ab4f37	journal	October 2019

Similar Records

Characterizing the Charge Trapping across Crystalline and Amorphous Si/SiO₂/HfO₂ Stacks from First-Principle Calculations

Journal Article · Thu Dec 05 00:00:00 EST 2019 · Physical Review Applied · OSTI ID:1543788

Liu, Yue-Yang; Liu, Feilong; Wang, Runsheng; +5 more

Oxygen deficiency and Sn doping of amorphous Ga₂O₃

Journal Article · Thu Jan 14 00:00:00 EST 2016 · Applied Physics Letters · OSTI ID:1543788

Heinemann, M. D.; Berry, Joseph; Teeter, Glenn; +2 more

Oxygen deficiency and Sn doping of amorphous Ga{sub 2}O{sub 3}

Journal Article · Mon Jan 11 00:00:00 EST 2016 · Applied Physics Letters · OSTI ID:1543788

Heinemann, M. D.; Unold, T.; Berry, J.; +2 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemistry
Physics

Title: Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties

Citation Formats

References (50)

Cited By (1)

Similar Records

Related Subjects

Title: Designing a porous-crystalline structure of β-Ga₂O₃: a potential approach to tune its opto-electronic properties