Epitaxial strain-tuned oxygen vacancy formation, reduction behavior, and electronic structure of perovskite SrIr O 3

Sweers, Matthew E.; Ma, Qing; Donahue, Claire M.; Nordlund, Dennis; Haile, Sossina M.; Seitz, Linsey C.

doi:10.1103/PhysRevMaterials.8.055801

Title: Epitaxial strain-tuned oxygen vacancy formation, reduction behavior, and electronic structure of perovskite $SrIr O_{3}$

Journal Article · 07 May 2024 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.8.055801 · OSTI ID:2356864

; Ma, Qing; Donahue, Claire M.; Nordlund, Dennis;

; Seitz, Linsey C.

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357; AC02-76SF00515

OSTI ID:: 2356864

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 8; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (64)

X-ray photoelectron spectroscopy studies of reactions on chromium metal and chromium oxide surfaces Payne, B. P.; Biesinger, M. C.; McIntyre, N. S. Journal of Electron Spectroscopy and Related Phenomena, Vol. 184, Issue 1-2 https://doi.org/10.1016/j.elspec.2010.12.001	journal	February 2011
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
Enhancing Perovskite Electrocatalysis through Strain Tuning of the Oxygen Deficiency Petrie, Jonathan R.; Jeen, Hyoungjeen; Barron, Sara C. Journal of the American Chemical Society, Vol. 138, Issue 23 https://doi.org/10.1021/jacs.6b03520	journal	June 2016
Zur heterogenen Katalyse binärer Gasreaktionen. II Kröger, Carl Zeitschrift für anorganische und allgemeine Chemie, Vol. 206, Issue 3 https://doi.org/10.1002/zaac.19322060310	journal	June 1932
The universal character of the Mars and Van Krevelen mechanism Doornkamp, C.; Ponec, V. Journal of Molecular Catalysis A: Chemical, Vol. 162, Issue 1-2, p. 19-32 https://doi.org/10.1016/S1381-1169(00)00319-8	journal	November 2000
Strain-induced modification in microstructure and electrical properties of polycrystalline LaNiO3−δ films Zhu, M. W.; Wang, H. L.; Lei, H. Applied Physics A, Vol. 122, Issue 4 https://doi.org/10.1007/s00339-016-9955-4	journal	March 2016
Zur Begründung der Kristalloptik Ewald, P. P. Annalen der Physik, Vol. 354, Issue 1 https://doi.org/10.1002/andp.19163540102	journal	January 1916
Understanding Structural Incorporation of Oxygen Vacancies in Perovskite Cobaltite Films and Potential Consequences for Electrocatalysis Jin, Lei; Zhang, Feng; Gunkel, Felix Chemistry of Materials, Vol. 34, Issue 23 https://doi.org/10.1021/acs.chemmater.2c02043	journal	November 2022
XXXIV. The theory of X-ray reflexion Darwin, C. G. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 27, Issue 158 https://doi.org/10.1080/14786440208635093	journal	February 1914
Metal insulator transitions in perovskite SrIrO ₃ thin films Biswas, Abhijit; Kim, Ki-Seok; Jeong, Yoon Hee Journal of Applied Physics, Vol. 116, Issue 21 https://doi.org/10.1063/1.4903314	journal	December 2014
Sr Segregation in Perovskite Oxides: Why It Happens and How It Exists Koo, Bonjae; Kim, Kyeounghak; Kim, Jun Kyu Joule, Vol. 2, Issue 8 https://doi.org/10.1016/j.joule.2018.07.016	journal	August 2018
Oxygen Evolution Reaction Activity in IrO _x /SrIrO ₃ Catalysts: Correlations between Structural Parameters and the Catalytic Activity Lee, Kyuho; Osada, Motoki; Hwang, Harold Y. The Journal of Physical Chemistry Letters, Vol. 10, Issue 7 https://doi.org/10.1021/acs.jpclett.9b00173	journal	March 2019
New Insights into the Strain Coupling to Surface Chemistry, Electronic Structure, and Reactivity of La _0.7 Sr _0.3 MnO ₃ Jalili, Helia; Han, Jeong Woo; Kuru, Yener The Journal of Physical Chemistry Letters, Vol. 2, Issue 7 https://doi.org/10.1021/jz200160b	journal	March 2011
Review of Spin–Orbit Coupled Semimetal SrIrO ₃ in Thin Film Form Zhang, Lunyong; Pang, Bin; Chen, Y. B. Critical Reviews in Solid State and Materials Sciences, Vol. 43, Issue 5 https://doi.org/10.1080/10408436.2017.1358147	journal	September 2017
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Strain-controlled oxygen vacancy formation and ordering in CaMnO 3 Aschauer, Ulrich; Pfenninger, Reto; Selbach, Sverre M. Physical Review B, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevB.88.054111	journal	August 2013
Lecture Notes on Electron Correlation and Magnetism Fazekas, Patrick https://doi.org/10.1142/2945	book	January 1999
Interplay between strain, defect charge state, and functionality in complex oxides Aschauer, Ulrich; Spaldin, Nicola A. Applied Physics Letters, Vol. 109, Issue 3 https://doi.org/10.1063/1.4958716	journal	July 2016
Role of Lattice Oxygen in the Oxygen Evolution Reaction on Co₃O₄: Isotope Exchange Determined Using a Small-Volume Differential Electrochemical Mass Spectrometry Cell Design Amin, Hatem M. A.; Königshoven, Peter; Hegemann, Martina Analytical Chemistry, Vol. 91, Issue 20 https://doi.org/10.1021/acs.analchem.9b01749	journal	September 2019
Anomalous thermal expansion in orthorhombic perovskite SrIrO 3 : Interplay between spin-orbit coupling and the crystal lattice Blanchard, Peter E. R.; Reynolds, Emily; Kennedy, Brendan J. Physical Review B, Vol. 89, Issue 21 https://doi.org/10.1103/PhysRevB.89.214106	journal	June 2014
Oxygen vacancies in strained SrTiO 3 thin films: Formation enthalpy and manipulation Iglesias, L.; Sarantopoulos, Alexandros; Magén, C. Physical Review B, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevB.95.165138	journal	April 2017
Understanding Degradation Mechanisms in SrIrO ₃ Oxygen Evolution Electrocatalysts: Chemical and Structural Microscopy at the Nanoscale Ben‐Naim, Micha; Liu, Yunzhi; Stevens, Michaela Burke Advanced Functional Materials, Vol. 31, Issue 34 https://doi.org/10.1002/adfm.202101542	journal	June 2021
Coupling between interfacial strain and oxygen vacancies at complex-oxides interfaces Aidhy, Dilpuneet S.; Rawat, Kanishk Journal of Applied Physics, Vol. 129, Issue 17 https://doi.org/10.1063/5.0049001	journal	May 2021
The low overpotential regime of acidic water oxidation part II: trends in metal and oxygen stability numbers Scott, Soren B.; Sørensen, Jakob E.; Rao, Reshma R. Energy & Environmental Science, Vol. 15, Issue 5 https://doi.org/10.1039/D1EE03915F	journal	January 2022
refnx : neutron and X-ray reflectometry analysis in Python Nelson, Andrew R. J.; Prescott, Stuart W. Journal of Applied Crystallography, Vol. 52, Issue 1 https://doi.org/10.1107/S1600576718017296	journal	February 2019
High-pressure synthesis of orthorhombic SrIrO3 perovskite and its positive magnetoresistance Zhao, J. G.; Yang, L. X.; Yu, Y. Journal of Applied Physics, Vol. 103, Issue 10 https://doi.org/10.1063/1.2908879	journal	May 2008
Unconventional Route to Oxygen‐Vacancy‐Enabled Highly Efficient Electron Extraction and Transport in Perovskite Solar Cells Wang, Bing; Zhang, Meng; Cui, Xun Angewandte Chemie International Edition, Vol. 59, Issue 4 https://doi.org/10.1002/anie.201910471	journal	January 2020
Assessment of Strain-Generated Oxygen Vacancies Using SrTiO ₃ Bicrystals Choi, Si-Young; Kim, Sung-Dae; Choi, Minseok Nano Letters, Vol. 15, Issue 6 https://doi.org/10.1021/acs.nanolett.5b01245	journal	May 2015
Comparison of electronic structures of RuO2 and IrO2 nanorods investigated by x-ray absorption and scanning photoelectron microscopy Tsai, H. M.; Babu, P. D.; Pao, C. W. Applied Physics Letters, Vol. 90, Issue 4 https://doi.org/10.1063/1.2430929	journal	January 2007
Strain coupling of oxygen non-stoichiometry in perovskite thin films Herklotz, Andreas; Lee, Dongkyu; Guo, Er-Jia Journal of Physics: Condensed Matter, Vol. 29, Issue 49 https://doi.org/10.1088/1361-648X/aa949b	journal	December 2017
The dependence of oxygen vacancy distributions in BiFeO3 films on oxygen pressure and substrate Yuan, G. L.; Martin, L. W.; Ramesh, R. Applied Physics Letters, Vol. 95, Issue 1 https://doi.org/10.1063/1.3171939	journal	July 2009
Oxygen vacancy migration in compressively strained SrTiO ₃ Al-Hamadany, Raied; Goss, J. P.; Briddon, P. R. Journal of Applied Physics, Vol. 113, Issue 2 https://doi.org/10.1063/1.4775397	journal	January 2013
LXXVIII. The theory of X-ray reflexion. Part II Darwin, C. G. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 27, Issue 160 https://doi.org/10.1080/14786440408635139	journal	April 1914
Strain effects on formation and migration energies of oxygen vacancy in perovskite ferroelectrics: A first-principles study Yang, Q.; Cao, J. X.; Ma, Y. Journal of Applied Physics, Vol. 113, Issue 18 https://doi.org/10.1063/1.4804941	journal	May 2013
A highly active and stable IrO _x /SrIrO ₃ catalyst for the oxygen evolution reaction Seitz, Linsey C.; Dickens, Colin F.; Nishio, Kazunori Science, Vol. 353, Issue 6303 https://doi.org/10.1126/science.aaf5050	journal	September 2016
Vacancy-Induced Electronic Structure Variation of Acceptors and Correlation with Proton Conduction in Perovskite Oxides Kim, Hye-Sung; Jang, Ahreum; Choi, Si-Young Angewandte Chemie International Edition, Vol. 55, Issue 43 https://doi.org/10.1002/anie.201603835	journal	August 2016
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Anisotropic O vacancy formation and diffusion in LaMnO ₃ Gan, Li-Yong; Akande, Salawu Omotayo; Schwingenschlögl, Udo J. Mater. Chem. A, Vol. 2, Issue 46 https://doi.org/10.1039/C4TA04119D	journal	January 2014
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
Intermittent Defect Fluctuations in Oxide Heterostructures Zhang, Qingteng; Wan, Gang; Starchenko, Vitalii Advanced Materials, Vol. 35, Issue 42 https://doi.org/10.1002/adma.202305383	journal	September 2023
The role of oxygen vacancies of ABO ₃ perovskite oxides in the oxygen reduction reaction Ji, Qianqian; Bi, Lei; Zhang, Jintao Energy & Environmental Science, Vol. 13, Issue 5 https://doi.org/10.1039/D0EE00092B	journal	January 2020
Different magnetic responses induced by unequal oxygen vacancies in SrIrO3 Guo, Chang-Min; Zhang, Hong; Cheng, Xin-Lu Physica B: Condensed Matter, Vol. 596 https://doi.org/10.1016/j.physb.2020.412391	journal	November 2020
Metastable honeycomb SrTiO ₃ /SrIrO ₃ heterostructures Anderson, T. J.; Ryu, S.; Zhou, H. Applied Physics Letters, Vol. 108, Issue 15 https://doi.org/10.1063/1.4947006	journal	April 2016
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Synthesis and electronic properties of Ruddlesden-Popper strontium iridate epitaxial thin films stabilized by control of growth kinetics Liu, Xiaoran; Cao, Yanwei; Pal, B. Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/PhysRevMaterials.1.075004	journal	December 2017
Formation and Migration of Oxygen Vacancies in SrCoO ₃ and Their Effect on Oxygen Evolution Reactions Tahini, Hassan A.; Tan, Xin; Schwingenschlögl, Udo ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00937	journal	July 2016
Structure and properties of the high and low pressure forms of SrIrO3 Longo, J. M.; Kafalas, J. A.; Arnott, R. J. Journal of Solid State Chemistry, Vol. 3, Issue 2 https://doi.org/10.1016/0022-4596(71)90022-3	journal	May 1971
Comment on “High-pressure synthesis of orthorhombic SrIrO ₃ perovskite and its positive magnetoresistance” [J. Appl. Phys. 103 , 103706 (2008)] Puggioni, D.; Rondinelli, J. M. Journal of Applied Physics, Vol. 119, Issue 8 https://doi.org/10.1063/1.4942651	journal	February 2016
Spin-orbit coupling induced band structure change and orbital character of epitaxial Ir O 2 films Kim, Woo Jin; Kim, So Yeun; Kim, Choong H. Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045104	journal	January 2016
Strain effects on oxygen vacancy energetics in KTaO ₃ Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen Physical Chemistry Chemical Physics, Vol. 19, Issue 8 https://doi.org/10.1039/C6CP08315C	journal	January 2017
Dispersive magnetic and electronic excitations in iridate perovskites probed by oxygen K -edge resonant inelastic x-ray scattering Lu, Xingye; Olalde-Velasco, Paul; Huang, Yaobo Physical Review B, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevB.97.041102	journal	January 2018
Amorphization mechanism of SrIrO ₃ electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization Wan, Gang; Freeland, John W.; Kloppenburg, Jan Science Advances, Vol. 7, Issue 2 https://doi.org/10.1126/sciadv.abc7323	journal	January 2021
Activation of surface oxygen sites on an iridium-based model catalyst for the oxygen evolution reaction Grimaud, Alexis; Demortière, Arnaud; Saubanère, Matthieu Nature Energy, Vol. 2, Issue 1 https://doi.org/10.1038/nenergy.2016.189	journal	December 2016
Strain-induced coupling of electrical polarization and structural defects in SrMnO3 films Becher, Carsten; Maurel, Laura; Aschauer, Ulrich Nature Nanotechnology, Vol. 10, Issue 8 https://doi.org/10.1038/nnano.2015.108	journal	June 2015
Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution Grimaud, Alexis; Diaz-Morales, Oscar; Han, Binghong Nature Chemistry, Vol. 9, Issue 5 https://doi.org/10.1038/nchem.2695	journal	January 2017
Strain Control of Oxygen Vacancies in Epitaxial Strontium Cobaltite Films Petrie, Jonathan R.; Mitra, Chandrima; Jeen, Hyoungjeen Advanced Functional Materials, Vol. 26, Issue 10 https://doi.org/10.1002/adfm.201504868	journal	January 2016
Strain effects on oxygen vacancy formation energy in perovskites Mayeshiba, Tam; Morgan, Dane Solid State Ionics, Vol. 311 https://doi.org/10.1016/j.ssi.2017.09.021	journal	November 2017
Oxygen K-edge X-ray Absorption Spectra Frati, Federica; Hunault, Myrtille O. J. Y.; de Groot, Frank M. F. Chemical Reviews, Vol. 120, Issue 9 https://doi.org/10.1021/acs.chemrev.9b00439	journal	April 2020
Oxidations carried out by means of vanadium oxide catalysts Mars, P.; van Krevelen, D. W. Chemical Engineering Science, Vol. 3 https://doi.org/10.1016/S0009-2509(54)80005-4	journal	January 1954
Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites Yoo, Jong Suk; Rong, Xi; Liu, Yusu ACS Catalysis, Vol. 8, Issue 5 https://doi.org/10.1021/acscatal.8b00612	journal	April 2018
Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4 Kim, B. J.; Jin, Hosub; Moon, S. J. Physical Review Letters, Vol. 101, Issue 7 https://doi.org/10.1103/PhysRevLett.101.076402	journal	August 2008
A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra Ma, Qing; Moffitt, Stephanie L.; Keane, Denis T. Journal of Synchrotron Radiation, Vol. 29, Issue 2 https://doi.org/10.1107/S1600577522000029	journal	February 2022
Understanding chemical expansion in perovskite-structured oxides Marrocchelli, Dario; Perry, Nicola H.; Bishop, Sean R. Physical Chemistry Chemical Physics, Vol. 17, Issue 15 https://doi.org/10.1039/C4CP05885B	journal	January 2015
Growth and engineering of perovskite SrIrO 3 thin films Biswas, Abhijit; Jeong, Yoon H. Current Applied Physics, Vol. 17, Issue 5 https://doi.org/10.1016/j.cap.2016.09.020	journal	May 2017