Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers
Abstract
Metastable inorganic materials with unique properties are vital in many practical applications, but their synthesis is often challenging. In physics, epitaxial stabilization, also known as pseudomorphic growth, is used to synthesize metastable polymorphs, but usually only as very thin films and on expensive single-crystal substrates. In chemistry, the templated growth of inorganic solid-state materials on self-assembled monolayers of organic molecules is reported. Bridging these two fields, here, we show that the synthesis of metastable polymorphs is possible up to large film thickness on amorphous substrates covered with thin inorganic seed layers that serve as templates. The stabilization of a 500-nm-thick metastable wurtzite (WZ) MnTe film by a 5-nm-thick ZnTe seed layer sputtered on amorphous glass substrates is experimentally demonstrated. Theoretical calculations explain this experimental observation by the small WZ polymorph energy relative to that of the ground-state nickeline (NC) structure of MnTe and a large lattice constant difference of the two. The resulting metastable WZ-MnTe polymorph exhibits a wide band gap of 2.7 eV and a low hole density of 1012cm-3, which is relevant to optoelectronic applications. These properties are in sharp contrast to those of the narrow-band-gap highly doped NC-MnTe with 1.3 eV band gap and 1019cm-3 hole density.more »
- Authors:
-
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Fudan Univ., Shanghai (China); ZhengZhou Univ. (China)
- Univ. of Colorado, Boulder, CO (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Oregon State Univ., Corvallis, OR (United States)
- Oregon State Univ., Corvallis, OR (United States)
- Fudan Univ., Shanghai (China)
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1598128
- Report Number(s):
- NREL/JA-5K00-75602
Journal ID: ISSN 2331-7019; PRAHB2; TRN: US2103235
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review Applied
- Additional Journal Information:
- Journal Volume: 13; Journal Issue: 1; Journal ID: ISSN 2331-7019
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; thin film sputtering; Hall effect measurement; metastable polymorph; wide-bandgap p-type semiconductors; first principles defect calculations; epitaxial growth; pseudomorphic stabilization
Citation Formats
Han, Yanbing, Trottier, Ryan, Siol, Sebastian, Matthews, Bethany, Young, Matthew R., Musgrave, Charles B., Lany, Stephan, Tate, Janet, Zhang, Qun, Holder, Aaron M, and Zakutayev, Andriy. Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers. United States: N. p., 2020.
Web. doi:10.1103/PhysRevApplied.13.014012.
Han, Yanbing, Trottier, Ryan, Siol, Sebastian, Matthews, Bethany, Young, Matthew R., Musgrave, Charles B., Lany, Stephan, Tate, Janet, Zhang, Qun, Holder, Aaron M, & Zakutayev, Andriy. Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers. United States. https://doi.org/10.1103/PhysRevApplied.13.014012
Han, Yanbing, Trottier, Ryan, Siol, Sebastian, Matthews, Bethany, Young, Matthew R., Musgrave, Charles B., Lany, Stephan, Tate, Janet, Zhang, Qun, Holder, Aaron M, and Zakutayev, Andriy. 2020.
"Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers". United States. https://doi.org/10.1103/PhysRevApplied.13.014012. https://www.osti.gov/servlets/purl/1598128.
@article{osti_1598128,
title = {Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers},
author = {Han, Yanbing and Trottier, Ryan and Siol, Sebastian and Matthews, Bethany and Young, Matthew R. and Musgrave, Charles B. and Lany, Stephan and Tate, Janet and Zhang, Qun and Holder, Aaron M and Zakutayev, Andriy},
abstractNote = {Metastable inorganic materials with unique properties are vital in many practical applications, but their synthesis is often challenging. In physics, epitaxial stabilization, also known as pseudomorphic growth, is used to synthesize metastable polymorphs, but usually only as very thin films and on expensive single-crystal substrates. In chemistry, the templated growth of inorganic solid-state materials on self-assembled monolayers of organic molecules is reported. Bridging these two fields, here, we show that the synthesis of metastable polymorphs is possible up to large film thickness on amorphous substrates covered with thin inorganic seed layers that serve as templates. The stabilization of a 500-nm-thick metastable wurtzite (WZ) MnTe film by a 5-nm-thick ZnTe seed layer sputtered on amorphous glass substrates is experimentally demonstrated. Theoretical calculations explain this experimental observation by the small WZ polymorph energy relative to that of the ground-state nickeline (NC) structure of MnTe and a large lattice constant difference of the two. The resulting metastable WZ-MnTe polymorph exhibits a wide band gap of 2.7 eV and a low hole density of 1012cm-3, which is relevant to optoelectronic applications. These properties are in sharp contrast to those of the narrow-band-gap highly doped NC-MnTe with 1.3 eV band gap and 1019cm-3 hole density. The difference in hole density is due to the calculated difference in the formation energy of manganese vacancy acceptor defects. Overall, these results suggest that templated growth on amorphous substrates with seed layers can be used to synthesize metastable polymorphs of other materials, without the need for expensive single-crystal substrates.},
doi = {10.1103/PhysRevApplied.13.014012},
url = {https://www.osti.gov/biblio/1598128},
journal = {Physical Review Applied},
issn = {2331-7019},
number = 1,
volume = 13,
place = {United States},
year = {Wed Jan 08 00:00:00 EST 2020},
month = {Wed Jan 08 00:00:00 EST 2020}
}
Web of Science
Works referenced in this record:
Wide-bandgap semiconductor ultraviolet photodetectors
journal, March 2003
- Monroy, E.; Omn s., F.; Calle, F.
- Semiconductor Science and Technology, Vol. 18, Issue 4
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A Thin Film Approach to Engineering Functionality into Oxides
journal, August 2008
- Schlom, Darrell G.; Chen, Long-Qing; Pan, Xiaoqing
- Journal of the American Ceramic Society, Vol. 91, Issue 8
Stabilization of wide band-gap p-type wurtzite MnTe thin films on amorphous substrates
journal, January 2018
- Siol, Sebastian; Han, Yanbing; Mangum, John
- Journal of Materials Chemistry C, Vol. 6, Issue 23
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Templated growth of calcite, vaterite and aragonite crystals onself-assembled monolayers of substituted alkylthiols on gold
journal, January 1998
- Küther, Jörg; Seshadri, Ram; Knoll, Wolfgang
- Journal of Materials Chemistry, Vol. 8, Issue 3
An open experimental database for exploring inorganic materials
journal, April 2018
- Zakutayev, Andriy; Wunder, Nick; Schwarting, Marcus
- Scientific Data, Vol. 5, Issue 1
p-type transparent conducting oxides
journal, June 2006
- Sheng, Su; Fang, Guojia; Li, Chun
- physica status solidi (a), Vol. 203, Issue 8
Defect Tolerant Semiconductors for Solar Energy Conversion
journal, March 2014
- Zakutayev, Andriy; Caskey, Christopher M.; Fioretti, Angela N.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 7
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020
- Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng
- Nature Communications, Vol. 11, Issue 1
Role of substrate in the pseudomorphic stabilization of rocksalt-type AlN phase in AlN/TiN superlattices
journal, June 2002
- Pankov, V.; Evstigneev, M.; Prince, R. H.
- Applied Physics Letters, Vol. 80, Issue 22
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Combinatorial Reactive Sputtering of In 2 S 3 as an Alternative Contact Layer for Thin Film Solar Cells
journal, May 2016
- Siol, Sebastian; Dhakal, Tara P.; Gudavalli, Ganesh S.
- ACS Applied Materials & Interfaces, Vol. 8, Issue 22
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Combinatorial substrate epitaxy: a new approach to growth of complex metastable compounds
journal, January 2013
- Havelia, Sarthak; Wang, Shanling; Balasubramaniam, K. R.
- CrystEngComm, Vol. 15, Issue 27
Negative-pressure polymorphs made by heterostructural alloying
journal, April 2018
- Siol, Sebastian; Holder, Aaron; Steffes, James
- Science Advances, Vol. 4, Issue 4
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
(Invited) Advances in Oxide Thin-Film Transistors in Recent Decade and Their Future
journal, May 2015
- Kumomi, H.; Kamiya, T.; Hosono, H.
- ECS Transactions, Vol. 67, Issue 1
Identification and design principles of low hole effective mass p-type transparent conducting oxides
journal, August 2013
- Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand
- Nature Communications, Vol. 4, Issue 1
Zinc-Stabilized Manganese Telluride with Wurtzite Crystal Structure
journal, July 2018
- Han, Yanbing; Holder, Aaron M.; Siol, Sebastian
- The Journal of Physical Chemistry C, Vol. 122, Issue 32
Pseudomorphic stabilization of rocksalt GaN in TiN/GaN multilayers and superlattices
journal, July 2009
- Rawat, Vijay; Zakharov, Dmitri N.; Stach, Eric A.
- Physical Review B, Vol. 80, Issue 2
COMBIgor: Data-Analysis Package for Combinatorial Materials Science
journal, May 2019
- Talley, Kevin R.; Bauers, Sage R.; Melamed, Celeste L.
- ACS Combinatorial Science, Vol. 21, Issue 7
Epitaxial Stabilization of Oxides in Thin Films
journal, October 2002
- Gorbenko, O. Yu.; Samoilenkov, S. V.; Graboy, I. E.
- Chemistry of Materials, Vol. 14, Issue 10
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 78, Issue 23, Article No. 235104
Template-directed nucleation and growth of inorganic materials
journal, January 1994
- Heywood, Brigid R.; Mann, Stephen
- Advanced Materials, Vol. 6, Issue 1
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Growth and stability of zinc blende MgS on GaAs, GaP, and InP substrates
journal, January 2013
- Rajan, Akhil; Moug, Richard T.; Prior, Kevin A.
- Applied Physics Letters, Vol. 102, Issue 3
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012
- Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen
- Physical Review B, Vol. 85, Issue 11
Metastable rocksalt ZnO is -type dopable
journal, August 2018
- Goyal, Anuj; Stevanović, Vladan
- Physical Review Materials, Vol. 2, Issue 8
Defects in Amorphous Semiconductors: The Case of Amorphous Indium Gallium Zinc Oxide
journal, May 2018
- de Jamblinne de Meux, A.; Pourtois, G.; Genoe, J.
- Physical Review Applied, Vol. 9, Issue 5
High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide
journal, November 2016
- Varley, Joel B.; Miglio, Anna; Ha, Viet-Anh
- Chemistry of Materials, Vol. 29, Issue 6
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Strain Tuning of Ferroelectric Thin Films
journal, August 2007
- Schlom, Darrell G.; Chen, Long-Qing; Eom, Chang-Beom
- Annual Review of Materials Research, Vol. 37, Issue 1
P -type transparent conducting oxides
journal, July 2016
- Zhang, Kelvin H. L.; Xi, Kai; Blamire, Mark G.
- Journal of Physics: Condensed Matter, Vol. 28, Issue 38
Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- arXiv
Metastable rocksalt ZnO is $p$-type dopable
text, January 2018
- Goyal, Anuj; Stevanović, Vladan
- arXiv