High-fraction brookite films from amorphous precursors

Haggerty, James E.  S.; Schelhas, Laura T.; Kitchaev, Daniil A.; Mangum, John S.; Garten, Lauren M.; Sun, Wenhao; Stone, Kevin H.; Perkins, John D.; Toney, Michael F.; Ceder, Gerbrand; Ginley, David S.; Gorman, Brian P.; Tate, Janet

doi:10.1038/s41598-017-15364-y

Title: High-fraction brookite films from amorphous precursors

Journal Article · Thu Nov 09 00:00:00 EST 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-15364-y· OSTI ID:1409492

Haggerty, James E. S. ^[1]; Schelhas, Laura T. ^[2];

^[3]; Mangum, John S. ^[4]; Garten, Lauren M. ^[5]; Sun, Wenhao ^[6];

^[7]; Perkins, John D. ^[5];

^[8]; Ceder, Gerbrand ^[6]; Ginley, David S. ^[5]; Gorman, Brian P. ^[9]; Tate, Janet ^[1]

Oregon State Univ., Corvallis, OR (United States). Dept. of Physics
SLAC National Accelerator Lab., Menlo Park, CA (United States). Applied Energy Programs
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
Colorado School of Mines, Golden, CO (United States). Dept. of Metallurgical and Materials Engineering
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Applied Energy Programs; SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
Colorado School of Mines, Golden, CO (United States). Dept. of Metallurgical and Materials Engineering

Structure-specific synthesis processes are of key importance to the growth of polymorphic functional compounds such as TiO₂, where material properties strongly depend on structure as well as chemistry. The robust growth of the brookite polymorph of TiO₂, a promising photocatalyst, has been difficult in both powder and thin-film forms due to the disparity of reported synthesis techniques, their highly specific nature, and lack of mechanistic understanding. In this work, we report the growth of high-fraction (~95%) brookite thin films prepared by annealing amorphous titania precursor films deposited by pulsed laser deposition. We characterize the crystallization process, eliminating the previously suggested roles of substrate templating and Na helper ions in driving brookite formation. Instead, we link phase selection directly to film thickness, offering a novel, generalizable route to brookite growth that does not rely on the presence of extraneous elements or particular lattice-matched substrates. In addition to providing a new synthesis route to brookite thin films, our results take a step towards resolving the problem of phase selection in TiO₂ growth, contributing to the further development of this promising functional material.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308; AC02-76SF00515; ACI-1548562; AC02-05CH11231

OSTI ID:: 1409492

Alternate ID(s):: OSTI ID: 1410515; OSTI ID: 1418211; OSTI ID: 1419455

Report Number(s):: NREL/JA-5K00-70535

Journal Information:: Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 40 works

Citation information provided by
Web of Science

References (51)

A review of focused ion beam milling techniques for TEM specimen preparation Giannuzzi, L. A.; Stevie, F. A. Micron, Vol. 30, Issue 3 https://doi.org/10.1016/S0968-4328(99)00005-0	journal	June 1999
Seeing crystal formation one particle at a time Han, Yilong Nature Materials, Vol. 19, Issue 4 https://doi.org/10.1038/s41563-020-0649-0	journal	March 2020
TiO2 pure phase brookite with preferred orientation, synthesized as a spin-coated film Kuznetsova, I. N.; Blaskov, V.; Stambolova, I. Materials Letters, Vol. 59, Issue 29-30 https://doi.org/10.1016/j.matlet.2005.07.019	journal	December 2005
Enhancement of the optically activated NO2 gas sensing response of brookite TiO2 nanorods/nanoparticles thin films deposited by matrix-assisted pulsed-laser evaporation Manera, M. G.; Taurino, A.; Catalano, M. Sensors and Actuators B: Chemical, Vol. 161, Issue 1 https://doi.org/10.1016/j.snb.2011.11.051	journal	January 2012
In situ TEM imaging of CaCO3 nucleation reveals coexistence of direct and indirect pathways Nielsen, M. H.; Aloni, S.; De Yoreo, J. J. Science, Vol. 345, Issue 6201 https://doi.org/10.1126/science.1254051	journal	September 2014
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. arXiv https://doi.org/10.48550/arxiv.1504.03028	preprint	January 2015
Crystallization by particle attachment in synthetic, biogenic, and geologic environments De Yoreo, J. J.; Gilbert, P. U. P. A.; Sommerdijk, N. A. J. M. Science, Vol. 349, Issue 6247 https://doi.org/10.1126/science.aaa6760	journal	July 2015
Interference-Free Determination of the Optical Absorption Coefficient and the Optical Gap of Amorphous Silicon Thin Films Hishikawa, Yoshihiro; Nakamura, Noboru; Tsuda, Shinya Japanese Journal of Applied Physics, Vol. 30, Issue Part 1, No. 5 https://doi.org/10.1143/JJAP.30.1008	journal	May 1991
Brookite, the Least Known TiO2 Photocatalyst Di Paola, Agatino; Bellardita, Marianna; Palmisano, Leonardo Catalysts, Vol. 3, Issue 1 https://doi.org/10.3390/catal3010036	journal	January 2013
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
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
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
A Concept for Synthesis Planning in Solid-State Chemistry Jansen, Martin ChemInform, Vol. 34, Issue 3 https://doi.org/10.1002/chin.200303221	journal	January 2003
Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite Kitchaev, Daniil A.; Ceder, Gerbrand Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13799	journal	December 2016
Zur hydrothermalen Synthese von Brookit Keesmann, I. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 346, Issue 1-2 https://doi.org/10.1002/zaac.19663460105	journal	July 1966
Polymorph Engineering of TiO ₂ : Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination Buckeridge, John; Butler, Keith T.; Catlow, C. Richard A. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b00230	journal	May 2015
Structural, elastic, electronic and optical properties of various mineral phases of TiO ₂ from first-principles calculations Liu, Qi-Jun; Zhang, Ning-Chao; Liu, Fu-Sheng Physica Scripta, Vol. 89, Issue 7 https://doi.org/10.1088/0031-8949/89/7/075703	journal	May 2014
Oriented attachment and growth, twinning, polytypism, and formation of metastable phases; insights from nanocrystalline TiO ₂ Penn, R. Lee; Banfield, Jillian F. American Mineralogist, Vol. 83, Issue 9-10 https://doi.org/10.2138/am-1998-9-1016	journal	October 1998
Phase transformation in room temperature pulsed laser deposited TiO2 thin films Sharma, A. K.; Thareja, R. K.; Willer, Ulrike Applied Surface Science, Vol. 206, Issue 1-4 https://doi.org/10.1016/S0169-4332(02)01194-7	journal	February 2003
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
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Nonhydrolytic Synthesis of High-Quality Anisotropically Shaped Brookite TiO₂ Nanocrystals Buonsanti, Raffaella; Grillo, Vincenzo; Carlino, Elvio Journal of the American Chemical Society, Vol. 130, Issue 33, p. 11223-11233 https://doi.org/10.1021/ja803559b	journal	August 2008
Trapping-Induced Enhancement of Photocatalytic Activity on Brookite TiO ₂ Powders: Comparison with Anatase and Rutile TiO ₂ Powders Vequizo, Junie Jhon M.; Matsunaga, Hironori; Ishiku, Tatsuya ACS Catalysis, Vol. 7, Issue 4 https://doi.org/10.1021/acscatal.7b00131	journal	March 2017
Na incorporation into Cu(In,Ga)Se2 for high-efficiency flexible solar cells on polymer foils Rudmann, D.; Brémaud, D.; Zogg, H. Journal of Applied Physics, Vol. 97, Issue 8 https://doi.org/10.1063/1.1857059	journal	April 2005
Synthesis of High-Quality Brookite TiO ₂ Single-Crystalline Nanosheets with Specific Facets Exposed: Tuning Catalysts from Inert to Highly Reactive Lin, Haifeng; Li, Liping; Zhao, Minglei Journal of the American Chemical Society, Vol. 134, Issue 20 https://doi.org/10.1021/ja3014049	journal	May 2012
Investigation of the Origin of the Empirical Relationship between Refractive Index and Density on the Basis of First Principles Calculations for the Refractive Indices of Various TiO ₂ Phases Rocquefelte, Xavier; Goubin, Fabrice; Koo, Hyun-Joo Inorganic Chemistry, Vol. 43, Issue 7 https://doi.org/10.1021/ic035383r	journal	April 2004
Pure brookite titania crystals with large surface area deposited by Plasma Enhanced Chemical Vapour Deposition technique Srivatsa, K. M. K.; Bera, Mrinmoyee; Basu, A. Thin Solid Films, Vol. 516, Issue 21 https://doi.org/10.1016/j.tsf.2008.02.002	journal	September 2008
A Concept for Synthesis Planning in Solid-State Chemistry Jansen, Martin Angewandte Chemie International Edition, Vol. 41, Issue 20 https://doi.org/10.1002/1521-3773(20021018)41:20<3746::AID-ANIE3746>3.0.CO;2-2	journal	October 2002
Synthesis of brookite TiO2 nanoparticles by thermolysis of TiCl4 in strongly acidic aqueous media Pottier, Agnès; Chanéac, Corinne; Tronc, Elisabeth Journal of Materials Chemistry, Vol. 11, Issue 4 https://doi.org/10.1039/b100435m	journal	January 2001
Review of the anatase to rutile phase transformation Hanaor, Dorian A. H.; Sorrell, Charles C. Journal of Materials Science, Vol. 46, Issue 4 https://doi.org/10.1007/s10853-010-5113-0	journal	December 2010
Thermodynamics of Phase Selection in MnO ₂ Framework Structures through Alkali Intercalation and Hydration Kitchaev, Daniil A.; Dacek, Stephen T.; Sun, Wenhao Journal of the American Chemical Society, Vol. 139, Issue 7 https://doi.org/10.1021/jacs.6b11301	journal	February 2017
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications Chen, Xiaobo; Mao, Samuel S. Chemical Reviews, Vol. 107, Issue 7 https://doi.org/10.1021/cr0500535	journal	July 2007
Nucleation and growth of magnetite from solution Baumgartner, Jens; Dey, Archan; Bomans, Paul H. H. Nature Materials, Vol. 12, Issue 4 https://doi.org/10.1038/nmat3558	journal	February 2013
Brookite TiO ₂ Thin Film Epitaxially Grown on (110) YSZ Substrate by Atomic Layer Deposition Kim, Dai-Hong; Kim, Won-Sik; Kim, Sungtae ACS Applied Materials & Interfaces, Vol. 6, Issue 15 https://doi.org/10.1021/am501656r	journal	July 2014
Na in selenized Cu(In,Ga)Se2 on Na-containing and Na-free glasses: distribution, grain structure, and device performances Rockett, A.; Britt, J. S.; Gillespie, T. Thin Solid Films, Vol. 372, Issue 1-2 https://doi.org/10.1016/S0040-6090(00)01028-2	journal	September 2000
Investigating the Energetic Ordering of Stable and Metastable TiO ₂ Polymorphs Using DFT+ U and Hybrid Functionals Curnan, Matthew T.; Kitchin, John R. The Journal of Physical Chemistry C, Vol. 119, Issue 36 https://doi.org/10.1021/acs.jpcc.5b05338	journal	August 2015
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications Chen, Xiaobo; Mao, Samuel S. ChemInform, Vol. 38, Issue 41 https://doi.org/10.1002/chin.200741216	journal	October 2007
Energetics of nanocrystalline TiO2 Ranade, M. R.; Navrotsky, A.; Zhang, H. Z. Proceedings of the National Academy of Sciences, Vol. 99, Issue Supplement 2 https://doi.org/10.1073/pnas.251534898	journal	March 2002
Local order in titania polymorphs Bokhimi, X. International Journal of Hydrogen Energy, Vol. 26, Issue 12 https://doi.org/10.1016/S0360-3199(01)00063-5	journal	December 2001
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
Understanding Polymorphic Phase Transformation Behavior during Growth of Nanocrystalline Aggregates: Insights from TiO ₂ Zhang, Hengzhong; Banfield, Jillian F. The Journal of Physical Chemistry B, Vol. 104, Issue 15 https://doi.org/10.1021/jp000499j	journal	April 2000
Synthesis and characterization of mixed phase anatase TiO ₂ and sodium-doped TiO ₂ (B) thin films by low pressure chemical vapour deposition (LPCVD) Chimupala, Yothin; Hyett, Geoffrey; Simpson, Robert RSC Adv., Vol. 4, Issue 89 https://doi.org/10.1039/C4RA07570F	journal	January 2014
Optimization techniques for the estimation of the thickness and the optical parameters of thin films using reflectance data Ventura, S. D.; Birgin, E. G.; Martínez, J. M. Journal of Applied Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.1849431	journal	February 2005
Synthesis, characterization and dye adsorption studies of porous brookite and mixed brookite with rutile TiO 2 using PEG assisted sol-gel synthesis process Balaganapathi, T.; KaniAmuthan, B.; Vinoth, S. Materials Research Bulletin, Vol. 91 https://doi.org/10.1016/j.materresbull.2017.03.036	journal	July 2017
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Brookite-rich titania films made by pulsed laser deposition Moret, Mona P.; Zallen, Richard; Vijay, Dilip P. Thin Solid Films, Vol. 366, Issue 1-2 https://doi.org/10.1016/s0040-6090(00)00862-2	journal	May 2000
Solution-Phase Synthesis of Titanium Dioxide Nanoparticles and Nanocrystals Cargnello, Matteo; Gordon, Thomas R.; Murray, Christopher B. Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr500170p	journal	May 2014
Synthesis and characterization of structural and optical properties of heteroepitaxial brookite TiO2 single crystalline films Wang, Weiguang; Wang, Mingxian; Li, Zhao Scripta Materialia, Vol. 115 https://doi.org/10.1016/j.scriptamat.2015.12.034	journal	April 2016
Finite-size and pressure effects on the Raman spectrum of nanocrystalline anatase $Ti O_{2}$ Swamy, Varghese; Kuznetsov, Alexei; Dubrovinsky, Leonid S. Physical Review B, Vol. 71, Issue 18 https://doi.org/10.1103/PhysRevB.71.184302	journal	May 2005
Nucleation of metastable aragonite CaCO ₃ in seawater Sun, Wenhao; Jayaraman, Saivenkataraman; Chen, Wei Proceedings of the National Academy of Sciences, Vol. 112, Issue 11 https://doi.org/10.1073/pnas.1423898112	journal	March 2015
1. The power of databases: The RRUFF project Lafuente, Barbara; Downs, R. T.; Yang, H. Highlights in Mineralogical Crystallography https://doi.org/10.1515/9783110417104-003	book	November 2015

Cited By (4)

Understanding crystallization pathways leading to manganese oxide polymorph formation Chen, Bor-Rong; Sun, Wenhao; Kitchaev, Daniil A. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04917-y	journal	June 2018
Visible-Light Active Titanium Dioxide Nanomaterials with Bactericidal Properties Liao, Chengzhu; Li, Yuchao; Tjong, Sie Chin Nanomaterials, Vol. 10, Issue 1 https://doi.org/10.3390/nano10010124	journal	January 2020
Utilizing TiO ₂ amorphous precursors for polymorph selection: An in situ TEM study of phase formation and kinetics Mangum, John S.; Garten, Lauren M.; Ginley, David S. Journal of the American Ceramic Society, Vol. 103, Issue 4 https://doi.org/10.1111/jace.16965	journal	December 2019
Crystallization of TiO ₂ polymorphs from RF-sputtered, amorphous thin-film precursors Agirseven, O.; Rivella, D. T.; Haggerty, J. E. S. AIP Advances, Vol. 10, Issue 2 https://doi.org/10.1063/1.5140368	journal	February 2020

Similar Records

Selective Brookite Polymorph Formation Related to the Amorphous Precursor State in TiO₂ Thin Films

Journal Article · Thu Nov 08 00:00:00 EST 2018 · Journal of Non-Crystalline Solids · OSTI ID:1409492

Mangum, John S.; Agirseven, Okan; Haggerty, James E. S.; +8 more

Utilizing TiO₂ amorphous precursors for polymorph selection: An in situ TEM study of phase formation and kinetics

Journal Article · Fri Dec 20 00:00:00 EST 2019 · Journal of the American Ceramic Society · OSTI ID:1409492

Mangum, John S.; Garten, Lauren M.; Ginley, David S.; +1 more

Kinetics study on phase transformation from titania polymorph brookite to rutile

Journal Article · Sat Mar 15 00:00:00 EDT 2008 · Journal of Solid State Chemistry · OSTI ID:1409492

Huberty, Jason

Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE
brookite
thin films
precursors
Materials for energy and catalysis
Surfaces
interfaces and thin films

Title: High-fraction brookite films from amorphous precursors

Citation Formats

References (51)

Cited By (4)

Similar Records

Related Subjects