Structure and Stability of Oxygen Vacancy Aggregates in Reduced Anatase and Rutile TiO 2

Lee, Taehun; Selloni, Annabella

doi:10.1021/acs.jpcc.2c06806

Structure and Stability of Oxygen Vacancy Aggregates in Reduced Anatase and Rutile TiO ₂

Journal Article · 22 December 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c06806· OSTI ID:2419728

^[1]; ^[2]

Department of Chemistry, Princeton University, Princeton, New Jersey08544, United States; OSTI
Department of Chemistry, Princeton University, Princeton, New Jersey08544, United States

Not provided.

Research Organization:: Princeton Univ., NJ (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0007347; AC02-05CH11231

OSTI ID:: 2419728

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 1 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (60)

Andersson‐Magnéli Phases Ti_nO_2n‐1: Recent Progress Inspired by Swedish Scientists Zhang, Qing; Liu, Weiyan; Zhou, Yi Zeitschrift für anorganische und allgemeine Chemie, Vol. 647, Issue 2-3 https://doi.org/10.1002/zaac.202000408	journal	February 2021
How the aggregation of oxygen vacancies in rutile-based TiO 2 − δ phases causes memristive behavior Heckel, Wolfgang; Wehlau, Michael; Maisel, Sascha B. Physical Review B, Vol. 92, Issue 21 https://doi.org/10.1103/PhysRevB.92.214104	journal	December 2015
Oxygen Vacancy Engineering in Photocatalysis Huang, Yanmei; Yu, Yu; Yu, Yifu Solar RRL, Vol. 4, Issue 8 https://doi.org/10.1002/solr.202000037	journal	March 2020
Formation, Detection, and Function of Oxygen Vacancy in Metal Oxides for Solar Energy Conversion Wang, Zhiliang; Lin, Rijia; Huo, Yuning Advanced Functional Materials, Vol. 32, Issue 7 https://doi.org/10.1002/adfm.202109503	journal	October 2021
Strain effect on diffusion properties of oxygen vacancies in bulk and subsurface of rutile TiO2 Wang, Zhao-Wu; Shu, Da-Jun; Wang, Mu Surface Science, Vol. 606, Issue 3-4 https://doi.org/10.1016/j.susc.2011.09.014	journal	February 2012
Polaronic interactions between oxygen vacancies in rutile Ti O 2 Zhao, Liang; Magyari-Köpe, Blanka; Nishi, Yoshio Physical Review B, Vol. 95, Issue 5 https://doi.org/10.1103/PhysRevB.95.054104	journal	February 2017
Ti n O 2 n − 1 Magnéli phases studied using density functional theory Padilha, A. C. M.; Osorio-Guillén, J. M.; Rocha, A. R. Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035213	journal	July 2014
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations Finazzi, Emanuele; Di Valentin, Cristiana; Pacchioni, Gianfranco The Journal of Chemical Physics, Vol. 129, Issue 15 https://doi.org/10.1063/1.2996362	journal	October 2008
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study Liborio, Leandro; Harrison, Nicholas Physical Review B, Vol. 77, Issue 10 https://doi.org/10.1103/PhysRevB.77.104104	journal	March 2008
Theoretical insights into the surface physics and chemistry of redox-active oxides Rousseau, Roger; Glezakou, Vassiliki-Alexandra; Selloni, Annabella Nature Reviews Materials, Vol. 5, Issue 6 https://doi.org/10.1038/s41578-020-0198-9	journal	May 2020
Direct observation of oxygen atoms in rutile titanium dioxide by spherical aberration corrected high-resolution transmission electron microscopy Yoshida, Kenta; Kawai, Tomoyuki; Nambara, Takahiro Nanotechnology, Vol. 17, Issue 15 https://doi.org/10.1088/0957-4484/17/15/056	journal	July 2006
Evaluating optimal U for 3 d transition-metal oxides within the SCAN+ U framework Long, Olivia Y.; Sai Gautam, Gopalakrishnan; Carter, Emily A. Physical Review Materials, Vol. 4, Issue 4 https://doi.org/10.1103/PhysRevMaterials.4.045401	journal	April 2020
Oxygen deficiency in Ti O 2 : Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase Deák, Peter; Aradi, Bálint; Frauenheim, Thomas Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045204	journal	July 2015
Formation and stability of reduced Ti O x layers on anatase Ti O 2 ( 101 ) : Identification of a novel T i 2 O 3 phase Zhao, Xunhua; Selcuk, Sencer; Selloni, Annabella Physical Review Materials, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevMaterials.2.015801	journal	January 2018
TiO ₂ —a prototypical memristive material Szot, K.; Rogala, M.; Speier, W. Nanotechnology, Vol. 22, Issue 25 https://doi.org/10.1088/0957-4484/22/25/254001	journal	May 2011
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
On the Nature of Reduced States in Titanium Dioxide As Monitored by Electron Paramagnetic Resonance. I: The Anatase Case Livraghi, Stefano; Chiesa, Mario; Paganini, Maria Cristina The Journal of Physical Chemistry C, Vol. 115, Issue 51 https://doi.org/10.1021/jp209075m	journal	December 2011
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment Paier, Joachim; Penschke, Christopher; Sauer, Joachim Chemical Reviews, Vol. 113, Issue 6 https://doi.org/10.1021/cr3004949	journal	December 2012
Ferromagnetic Interactions in Highly Stable, Partially Reduced TiO₂: The S=2 State in Anatase Chiesa, Mario; Livraghi, Stefano; Giamello, Elio Angewandte Chemie, Vol. 129, Issue 10 https://doi.org/10.1002/ange.201610973	journal	January 2017
Distinct behavior of localized and delocalized carriers in anatase TiO 2 (001) during reaction with O 2 Bigi, Chiara; Tang, Zhenkun; Pierantozzi, Gian Marco Physical Review Materials, Vol. 4, Issue 2 https://doi.org/10.1103/PhysRevMaterials.4.025801	journal	February 2020
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 Deák, Peter; Aradi, Bálint; Frauenheim, Thomas Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195206	journal	November 2012
Hybrid functional studies of the oxygen vacancy in TiO 2 Janotti, A.; Varley, J. B.; Rinke, P. Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.085212	journal	February 2010
Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications Sai Gautam, Gopalakrishnan; Carter, Emily A. Physical Review Materials, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevMaterials.2.095401	journal	September 2018
The formation and detection techniques of oxygen vacancies in titanium oxide-based nanostructures Sarkar, Ayan; Khan, Gobinda Gopal Nanoscale, Vol. 11, Issue 8 https://doi.org/10.1039/C8NR09666J	journal	January 2019
Defective TiO2 with oxygen vacancies: synthesis, properties and photocatalytic applications Pan, Xiaoyang; Yang, Min-Quan; Fu, Xianzhi Nanoscale, Vol. 5, Issue 9 https://doi.org/10.1039/c3nr00476g	journal	January 2013
Intrinsic small polarons in rutile TiO 2 Yang, Shan; Brant, A. T.; Giles, N. C. Physical Review B, Vol. 87, Issue 12 https://doi.org/10.1103/PhysRevB.87.125201	journal	March 2013
Optical properties of rutile near its fundamental band gap Amtout, A.; Leonelli, R. Physical Review B, Vol. 51, Issue 11 https://doi.org/10.1103/PhysRevB.51.6842	journal	March 1995
Self-modification of titanium dioxide materials by Ti ³⁺ and/or oxygen vacancies: new insights into defect chemistry of metal oxides Su, Juan; Zou, Xiaoxin; Chen, Jie-Sheng RSC Adv., Vol. 4, Issue 27 https://doi.org/10.1039/C3RA47757F	journal	January 2014
Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO[sub 2](101) Cheng, Hongzhi; Selloni, Annabella The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3194301	journal	January 2009
Entropic contributions enhance polarity compensation for CeO2(100) surfaces Capdevila-Cortada, Marçal; López, Núria Nature Materials, Vol. 16, Issue 3 https://doi.org/10.1038/nmat4804	journal	November 2016
Effects of Nearly-2D Oxygen Vacancy Clustering on the Magnetic Properties of d ⁰ Systems: The Case of Anatase and Rutile TiO ₂ Drera, Giovanni; Mozzati, Maria C.; Malavasi, Lorenzo physica status solidi (b), Vol. 255, Issue 10 https://doi.org/10.1002/pssb.201800058	journal	August 2018
Subtlety of TiO ₂ phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error Zhang, Yubo; Furness, James W.; Xiao, Bing The Journal of Chemical Physics, Vol. 150, Issue 1 https://doi.org/10.1063/1.5055623	journal	January 2019
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method Cococcioni, Matteo; de Gironcoli, Stefano Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035105	journal	January 2005
First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides Magyari-Köpe, Blanka; Park, Seong Geon; Lee, Hyung-Dong Journal of Materials Science, Vol. 47, Issue 21 https://doi.org/10.1007/s10853-012-6638-1	journal	June 2012
Oxygen Vacancy Creation, Drift, and Aggregation in TiO ₂ -Based Resistive Switches at Low Temperature and Voltage Kwon, Jonghan; Sharma, Abhishek A.; Bain, James A. Advanced Functional Materials, Vol. 25, Issue 19 https://doi.org/10.1002/adfm.201500444	journal	March 2015
Unveiling Oxygen Vacancy Superstructures in Reduced Anatase Thin Films Knez, Daniel; Dražić, Goran; Chaluvadi, Sandeep Kumar Nano Letters, Vol. 20, Issue 9 https://doi.org/10.1021/acs.nanolett.0c02125	journal	August 2020
Flame Synthesized Blue TiO₂₋_x with Tunable Oxygen Vacancies from Surface to Grain Boundary to Bulk Wu, Shuyang; Manuputty, Manoel Y.; Sheng, Yuan Small Methods, Vol. 5, Issue 2 https://doi.org/10.1002/smtd.202000928	journal	December 2020
Dual behavior of excess electrons in rutile TiO ₂ Janotti, A.; Franchini, C.; Varley, J. B. physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 3 https://doi.org/10.1002/pssr.201206464	journal	January 2013
Atomic structure of conducting nanofilaments in TiO2 resistive switching memory Kwon, Deok-Hwang; Kim, Kyung Min; Jang, Jae Hyuck Nature Nanotechnology, Vol. 5, Issue 2 https://doi.org/10.1038/nnano.2009.456	journal	January 2010
Aggregation and electronically induced migration of oxygen vacancies in TiO 2 anatase Setvin, Martin; Schmid, Michael; Diebold, Ulrike Physical Review B, Vol. 91, Issue 19 https://doi.org/10.1103/PhysRevB.91.195403	journal	May 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutile TiO 2 Yang, Kesong; Dai, Ying; Huang, Baibiao Physical Review B, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevB.81.033202	journal	January 2010
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Tunable Polaronic Conduction in Anatase TiO 2 Moser, S.; Moreschini, L.; Jaćimović, J. Physical Review Letters, Vol. 110, Issue 19 https://doi.org/10.1103/PhysRevLett.110.196403	journal	May 2013
Electrochemical and Photoelectrochemical Investigation of Single-Crystal Anatase Kavan, L.; Grätzel, M.; Gilbert, S. E. Journal of the American Chemical Society, Vol. 118, Issue 28 https://doi.org/10.1021/ja954172l	journal	January 1996
Heat capacities and thermodynamic functions of TiO2 anatase and rutile: Analysis of phase stability Smith, S. J.; Stevens, R.; Liu, S. American Mineralogist, Vol. 94, Issue 2-3 https://doi.org/10.2138/am.2009.3050	journal	February 2009
Effect of Charge Injection on the Conducting Filament of Valence Change Anatase TiO₂ Resistive Random Access Memory Device Sahu, Mousam Charan; Mallik, Sameer Kumar; Sahoo, Sandhyarani The Journal of Physical Chemistry Letters, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jpclett.1c00121	journal	February 2021
Highly Controllable and Stable Quantized Conductance and Resistive Switching Mechanism in Single-Crystal TiO₂ Resistive Memory on Silicon Hu, Chengqing; McDaniel, Martin D.; Posadas, Agham Nano Letters, Vol. 14, Issue 8 https://doi.org/10.1021/nl501249q	journal	August 2014
Ordered Arrangement of Planar Faults with Picoscale Perfection in Titanium Oxide Natural Superlattices Harada, Shunta; Kosaka, Naoki; Tagawa, Miho The Journal of Physical Chemistry C, Vol. 125, Issue 20 https://doi.org/10.1021/acs.jpcc.1c01831	journal	May 2021
Statistical Analysis of Coordination Environments in Oxides Waroquiers, David; Gonze, Xavier; Rignanese, Gian-Marco Chemistry of Materials, Vol. 29, Issue 19 https://doi.org/10.1021/acs.chemmater.7b02766	journal	September 2017
Excess electrons in reduced rutile and anatase TiO 2 Yin, Wen-Jin; Wen, Bo; Zhou, Chuanyao Surface Science Reports, Vol. 73, Issue 2 https://doi.org/10.1016/j.surfrep.2018.02.003	journal	May 2018
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Understanding TiO ₂ Photocatalysis: Mechanisms and Materials Schneider, Jenny; Matsuoka, Masaya; Takeuchi, Masato Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr5001892	journal	May 2014
Multiscale Investigation of Oxygen Vacancies in TiO ₂ Anatase and Their Role in Memristor’s Behavior Paris, Alessio; Taioli, Simone The Journal of Physical Chemistry C, Vol. 120, Issue 38 https://doi.org/10.1021/acs.jpcc.6b07196	journal	September 2016
ChemEnv : a fast and robust coordination environment identification tool Waroquiers, David; George, Janine; Horton, Matthew Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 76, Issue 4 https://doi.org/10.1107/S2052520620007994	journal	July 2020
Direct View at Excess Electrons in TiO 2 Rutile and Anatase Setvin, Martin; Franchini, Cesare; Hao, Xianfeng Physical Review Letters, Vol. 113, Issue 8 https://doi.org/10.1103/PhysRevLett.113.086402	journal	August 2014
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals Okhotnikov, Kirill; Charpentier, Thibault; Cadars, Sylvian Journal of Cheminformatics, Vol. 8, Issue 1 https://doi.org/10.1186/s13321-016-0129-3	journal	March 2016
Density-functional theory and NiO photoemission spectra Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.16929	journal	December 1993

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Structure and Stability of Oxygen Vacancy Aggregates in Reduced Anatase and Rutile TiO 2

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Structure and Stability of Oxygen Vacancy Aggregates in Reduced Anatase and Rutile TiO ₂