Selective Hydration of Rutile TiO2 as a Strategy for Site-Selective Atomic Layer Deposition

Kamphaus, Ethan P.; Shan, Nannan; Jones, Jessica Catharine; Martinson, Alex B. F.; Cheng, Lei

doi:10.1021/acsami.1c24807

Selective Hydration of Rutile TiO₂ as a Strategy for Site-Selective Atomic Layer Deposition

Journal Article · Tue Apr 19 00:00:00 EDT 2022 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.1c24807· OSTI ID:1870387

Kamphaus, Ethan P. ^[1]; Shan, Nannan ^[1]; Jones, Jessica Catharine ^[1]; ^[1]; ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

In this report the feasibility of a site-selective hydration strategy that enables site-selective atomic layer deposition (ALD) is investigated among four rutile TiO₂ facets [(110), (100), (101) and (001)] and their most prevalent step edges. First-principles simulations of asymmetric slab models were utilized to create accurate representations of pristine terrace and step edge sites. The adsorption free energies for molecular and dissociative adsorption of H₂O were calculated to evaluate this strategy as a viable route to step edge selectivity. We predict that selective hydroxylation is possible on the 110 and 001 step edges and further computationally evaluate three metalorganic ALD precursors for their compatibility with the selective hydration strategy. Experimental evidence for delayed nucleation of ALD on rutile (001), (110), and (100) TiO2 single crystals corroborates predictions of the dehydration of the surface and suggests the possibility of site-selective ALD.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Lemont, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1870387

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 18 Vol. 14; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (59)

Photogeneration of Highly Amphiphilic TiO₂ Surfaces Wang, Rong; Hashimoto, Kazuhito; Fujishima, Akira Advanced Materials, Vol. 10, Issue 2, p. 135-138 https://doi.org/10.1002/(sici)1521-4095(199801)10:2<135::aid-adma135>3.0.co;2-m	journal	January 1998
Charge Trapping at the Step Edges of TiO ₂ Anatase (101) Setvin, Martin; Hao, Xianfeng; Daniel, Benjamin Angewandte Chemie International Edition, Vol. 53, Issue 18 https://doi.org/10.1002/anie.201309796	journal	March 2014
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution García-Mota, Mónica; Vojvodic, Aleksandra; Metiu, Horia ChemCatChem, Vol. 3, Issue 10 https://doi.org/10.1002/cctc.201100160	journal	August 2011
Optimisation of accurate rutile TiO2 (110), (100), (101) and (001) surface models from periodic DFT calculations Perron, H.; Domain, C.; Roques, J. Theoretical Chemistry Accounts, Vol. 117, Issue 4 https://doi.org/10.1007/s00214-006-0189-y	journal	January 2007
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110) Song, Dai-Ping; Liang, Ying-Chun; Chen, Ming-Jun Applied Surface Science, Vol. 255, Issue 11 https://doi.org/10.1016/j.apsusc.2008.12.062	journal	March 2009
Detailed investigation of the surface mechanisms and their interplay with transport phenomena in alumina atomic layer deposition from TMA and water Gakis, Georgios P.; Vergnes, Hugues; Scheid, Emmanuel Chemical Engineering Science, Vol. 195 https://doi.org/10.1016/j.ces.2018.09.037	journal	February 2019
Oxygen vacancies on TiO2(110) and their interaction with H2O and O2: A combined high-resolution STM and DFT study Wendt, S.; Schaub, R.; Matthiesen, J. Surface Science, Vol. 598, Issue 1-3 https://doi.org/10.1016/j.susc.2005.08.041	journal	December 2005
Combined investigation of water sorption on TiO2 rutile (110) single crystal face: XPS vs. periodic DFT Perron, H.; Vandenborre, J.; Domain, C. Surface Science, Vol. 601, Issue 2 https://doi.org/10.1016/j.susc.2006.10.015	journal	January 2007
Interface and material characterization of thin Al2O3 layers deposited by ALD using TMA/H2O Gosset, L. G.; Damlencourt, J. -F.; Renault, O. Journal of Non-Crystalline Solids, Vol. 303, Issue 1 https://doi.org/10.1016/s0022-3093(02)00958-4	journal	May 2002
Step-edge barriers: truths and kinetic consequences Kyuno, Kentaro; Ehrlich, Gert Surface Science, Vol. 383, Issue 2-3 https://doi.org/10.1016/s0039-6028(97)90249-1	journal	July 1997
Characterization of Ca impurity segregation on the TiO2(110) surface Zhang, L. P.; Li, M.; Diebold, U. Surface Science, Vol. 412-413 https://doi.org/10.1016/s0039-6028(98)00432-4	journal	September 1998
The surface science of titanium dioxide Diebold, Ulrike Surface Science Reports, Vol. 48, Issue 5-8 https://doi.org/10.1016/s0167-5729(02)00100-0	journal	January 2003
Direct Measurements of Half-Cycle Reaction Heats during Atomic Layer Deposition by Calorimetry Lownsbury, James M.; Gladden, James A.; Campbell, Charles T. Chemistry of Materials, Vol. 29, Issue 20 https://doi.org/10.1021/acs.chemmater.7b01491	journal	October 2017
Area-Selective Atomic Layer Deposition Assisted by Self-Assembled Monolayers: A Comparison of Cu, Co, W, and Ru Bobb-Semple, Dara; Nardi, Katie Lynn; Draeger, Nerissa Chemistry of Materials, Vol. 31, Issue 5 https://doi.org/10.1021/acs.chemmater.8b04926	journal	February 2019
Area-Selective Deposition of Ruthenium by Combining Atomic Layer Deposition and Selective Etching Vos, Martijn F. J.; Chopra, Sonali N.; Verheijen, Marcel A. Chemistry of Materials, Vol. 31, Issue 11 https://doi.org/10.1021/acs.chemmater.9b00193	journal	May 2019
Self-Limiting Temperature Window for Thermal Atomic Layer Etching of HfO ₂ and ZrO ₂ Based on the Atomic-Scale Mechanism Mullins, Rita; Kondati Natarajan, Suresh; Elliott, Simon D. Chemistry of Materials, Vol. 32, Issue 8 https://doi.org/10.1021/acs.chemmater.9b05021	journal	April 2020
Atomic Layer Deposition of Al ₂ O ₃ Using Trimethylaluminum and H ₂ O: The Kinetics of the H ₂ O Half-Cycle Sperling, Brent A.; Kalanyan, Berc; Maslar, James E. The Journal of Physical Chemistry C, Vol. 124, Issue 5 https://doi.org/10.1021/acs.jpcc.9b11291	journal	January 2020
Area-Selective Atomic Layer Deposition of SiO 2 Using Acetylacetone as a Chemoselective Inhibitor in an ABC-Type Cycle Mameli, Alfredo; Merkx, Marc J. M.; Karasulu, Bora ACS Nano, Vol. 11, Issue 9 https://doi.org/10.1021/acsnano.7b04701	journal	September 2017
Atomic Layer Deposition of Ga ₂ O ₃ Films Using Trimethylgallium and Ozone Comstock, David J.; Elam, Jeffrey W. Chemistry of Materials, Vol. 24, Issue 21 https://doi.org/10.1021/cm300712x	journal	October 2012
Atomic Layer Deposition: An Overview George, Steven M. Chemical Reviews, Vol. 110, Issue 1, p. 111-131 https://doi.org/10.1021/cr900056b	journal	January 2010
Thermal Stability of Hydroxyl Groups on a Well-Defined Silica Surface Sneh, Ofer; George, Steven M. The Journal of Physical Chemistry, Vol. 99, Issue 13 https://doi.org/10.1021/j100013a039	journal	March 1995
Quantum Chemical Study of Photoinjection Processes in Dye-Sensitized TiO ₂ Nanoparticles Persson, P.; Bergström, R.; Lunell, S. The Journal of Physical Chemistry B, Vol. 104, Issue 44 https://doi.org/10.1021/jp002550p	journal	November 2000
N Doping of Rutile TiO ₂ (110) Surface. A Theoretical DFT Study Graciani, Jesús; Álvarez, Luis Javier; Rodriguez, José A. The Journal of Physical Chemistry C, Vol. 112, Issue 7 https://doi.org/10.1021/jp077417c	journal	January 2008
Reduced Heterogeneity of Electron Transfer into Polycrystalline TiO ₂ Films: Site Specific Kinetics Revealed by Single-Particle Spectroscopy Jin, Shengye; Martinson, Alex B. F.; Wiederrecht, Gary P. The Journal of Physical Chemistry C, Vol. 116, Issue 4 https://doi.org/10.1021/jp2117505	journal	January 2012
Single Water Molecule Adsorption and Decomposition on the Low-Index Stoichiometric Rutile TiO ₂ Surfaces Zhao, Zong-Yan The Journal of Physical Chemistry C, Vol. 118, Issue 8 https://doi.org/10.1021/jp500177n	journal	February 2014
Adsorption, Desorption, and Displacement Kinetics of H ₂ O and CO ₂ on TiO ₂ (110) Smith, R. Scott; Li, Zhenjun; Chen, Long The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501131v	journal	April 2014
Surface Chemistry of Formaldehyde on Rutile TiO ₂ (110) Surface: Photocatalysis vs Thermal-Catalysis Yuan, Qing; Wu, Zongfang; Jin, Yuekang The Journal of Physical Chemistry C, Vol. 118, Issue 35 https://doi.org/10.1021/jp5061733	journal	August 2014
Area-Selective ALD with Soft Lithographic Methods: Using Self-Assembled Monolayers to Direct Film Deposition Jiang, Xirong; Bent, Stacey F. The Journal of Physical Chemistry C, Vol. 113, Issue 41 https://doi.org/10.1021/jp905317n	journal	September 2009
The Influence of the Bulk Reduction State on the Surface Structure and Morphology of Rutile TiO ₂ (110) Single Crystals Li, Min; Hebenstreit, Wilhelm; Diebold, Ulrike The Journal of Physical Chemistry B, Vol. 104, Issue 20 https://doi.org/10.1021/jp9943272	journal	May 2000
Lipid Bilayer Membrane with Atomic Step Structure: Supported Bilayer on a Step-and-Terrace TiO ₂ (100) Surface Tero, Ryugo; Ujihara, Toru; Urisu, Tsuneo Langmuir, Vol. 24, Issue 20 https://doi.org/10.1021/la801080f	journal	September 2008
Structural Sensitivity in the Dissociation of Water on TiO ₂ Single-Crystal Surfaces Henderson, Michael A. Langmuir, Vol. 12, Issue 21 https://doi.org/10.1021/la960360t	journal	January 1996
Electrochemical Photolysis of Water at a Semiconductor Electrode Fujishima, Akira; Honda, Kenichi Nature, Vol. 238, Issue 5358, p. 37-38 https://doi.org/10.1038/238037a0	journal	July 1972
High-temperature interface superconductivity between metallic and insulating copper oxides Gozar, A.; Logvenov, G.; Kourkoutis, L. Fitting Nature, Vol. 455, Issue 7214, p. 782-785 https://doi.org/10.1038/nature07293	journal	October 2008
Emergent phenomena at oxide interfaces Hwang, H. Y.; Iwasa, Y.; Kawasaki, M. Nature Materials, Vol. 11, Issue 2 https://doi.org/10.1038/nmat3223	journal	January 2012
Effect of hydration of the TiO2 anatase (101) substrate on the atomic layer deposition of alumina films Terranova, U.; Bowler, D. R. Journal of Materials Chemistry, Vol. 21, Issue 12 https://doi.org/10.1039/c0jm04095a	journal	January 2011
Quantum chemical study of the mechanism of aluminum oxide atomic layer deposition Widjaja, Yuniarto; Musgrave, Charles B. Applied Physics Letters, Vol. 80, Issue 18 https://doi.org/10.1063/1.1473237	journal	May 2002
Resonant tunneling in semiconductor double barriers Chang, L. L.; Esaki, L.; Tsu, R. Applied Physics Letters, Vol. 24, Issue 12 https://doi.org/10.1063/1.1655067	journal	June 1974
GaAs–Al _x Ga _{1− x} As double‐heterostructure lasers prepared by molecular‐beam epitaxy Cho, A. Y.; Casey, H. C. Applied Physics Letters, Vol. 25, Issue 5 https://doi.org/10.1063/1.1655476	journal	September 1974
The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations Hameeuw, K. J.; Cantele, G.; Ninno, D. The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2136158	journal	January 2006
Crystallinity of inorganic films grown by atomic layer deposition: Overview and general trends Miikkulainen, Ville; Leskelä, Markku; Ritala, Mikko Journal of Applied Physics, Vol. 113, Issue 2, Article No. 021301 https://doi.org/10.1063/1.4757907	journal	January 2013
A density functional theory study of atomic steps on stoichiometric rutile TiO ₂ (110) Stausholm-Møller, Jess; Kristoffersen, Henrik Høgh; Martinez, Umberto The Journal of Chemical Physics, Vol. 139, Issue 23 https://doi.org/10.1063/1.4840515	journal	December 2013
Atomically flat reconstructed rutile TiO2(001) surfaces for oxide film growth Wang, Y.; Lee, S.; Vilmercati, P. Applied Physics Letters, Vol. 108, Issue 9 https://doi.org/10.1063/1.4942967	journal	February 2016
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation Kresse, G.; Furthmüller, J.; Hafner, J. Physical Review B, Vol. 50, Issue 18 https://doi.org/10.1103/physrevb.50.13181	journal	November 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
Electronic properties of rutile Ti O 2 ultrathin films: Odd-even oscillations with the number of layers Bredow, Thomas; Giordano, Livia; Cinquini, Fabrizio Physical Review B, Vol. 70, Issue 3 https://doi.org/10.1103/physrevb.70.035419	journal	July 2004
New Transport Phenomenon in a Semiconductor "Superlattice" Esaki, L.; Chang, L. L. Physical Review Letters, Vol. 33, Issue 8 https://doi.org/10.1103/physrevlett.33.495	journal	August 1974
Quantum States of Confined Carriers in Very Thin Al x Ga 1 − x As -GaAs- Al x Ga 1 − x As Heterostructures Dingle, R.; Wiegmann, W.; Henry, C. H. Physical Review Letters, Vol. 33, Issue 14 https://doi.org/10.1103/physrevlett.33.827	journal	September 1974
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface Lindan, Philip J. D.; Harrison, N. M.; Gillan, M. J. Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/physrevlett.80.762	journal	January 1998
Nobel Lecture: The double heterostructure concept and its applications in physics, electronics, and technology Alferov, Zhores I. Reviews of Modern Physics, Vol. 73, Issue 3 https://doi.org/10.1103/revmodphys.73.767	journal	October 2001
Functional model for analysis of ALD nucleation and quantification of area-selective deposition Parsons, Gregory N. Journal of Vacuum Science & Technology A, Vol. 37, Issue 2 https://doi.org/10.1116/1.5054285	journal	March 2019
Identification of the facet planes of phase I TiO2(001) rutile by scanning tunneling microscopy and low energy electron diffraction Poirier, G. E. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 10, Issue 1 https://doi.org/10.1116/1.586393	journal	January 1992
THE RELATIONSHIP BETWEEN BULK AND SURFACE PROPERTIES OF RUTILE TiO ₂ (110) Diebold, Ulrike; Li, Min; Dulub, Olga Surface Review and Letters, Vol. 07, Issue 05n06 https://doi.org/10.1142/s0218625x0000052x	journal	October 2000
Preparation of Atomically Smooth TiO₂ Single Crystal Surfaces and Their Photochemical Property Yamamoto, Yuichi; Nakajima, Kazuko; Ohsawa, Takeo Japanese Journal of Applied Physics, Vol. 44, Issue 4L https://doi.org/10.1143/jjap.44.l511	journal	April 2005
The Role of Surface Chemistry in Bonding of Standard Silicon Wafers Tong, Q. ‐Y.; Lee, T. ‐H.; Gösele, U. Journal of The Electrochemical Society, Vol. 144, Issue 1 https://doi.org/10.1149/1.1837415	journal	January 1997
Understanding Metal Oxide Surfaces at the Atomic Scale: STM Investigations of Bulk-defect Dependent Surface Processes Diebold, Ulrike MRS Proceedings, Vol. 654 https://doi.org/10.1557/PROC-654-AA5.1.1	journal	January 2000
Progress and future directions for atomic layer deposition and ALD-based chemistry Parsons, Gregory N.; George, Steven M.; Knez, Mato MRS Bulletin, Vol. 36, Issue 11 https://doi.org/10.1557/mrs.2011.238	journal	November 2011

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALD
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adsorption
atomic layer deposition
ellipsometry
hydration
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rutile TiO2
thermodynamics

Selective Hydration of Rutile TiO2 as a Strategy for Site-Selective Atomic Layer Deposition

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Selective Hydration of Rutile TiO₂ as a Strategy for Site-Selective Atomic Layer Deposition