Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering]
Abstract
Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn1–yMnyTe1–xSex phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments and predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn1–yMnyTe1–xSex indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.
- Authors:
-
[1];
[2];
[3];
[1];
[3];
[1];
[1]
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
- Colorado School of Mines, Golden, CO (United States)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), NREL Laboratory Directed Research and Development (LDRD); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1360667
- Report Number(s):
- NREL/JA-5K00-68341
Journal ID: ISSN 2046-2069; RSCACL
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- RSC Advances
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 40; Journal ID: ISSN 2046-2069
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 30 DIRECT ENERGY CONVERSION; thermoelectric materials; thermal conductivity; decomposition; alloys; SnTe; MnSe; MnTe; SnSe; non equilibrium; solubility; combinatorial sputtering; high throughput; computational phase diagram; quaternary alloys
Citation Formats
Siol, Sebastian, Holder, Aaron, Ortiz, Brenden R., Parilla, Philip A., Toberer, Eric, Lany, Stephan, and Zakutayev, Andriy. Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering]. United States: N. p., 2017.
Web. doi:10.1039/C6RA28219A.
Siol, Sebastian, Holder, Aaron, Ortiz, Brenden R., Parilla, Philip A., Toberer, Eric, Lany, Stephan, & Zakutayev, Andriy. Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering]. United States. https://doi.org/10.1039/C6RA28219A
Siol, Sebastian, Holder, Aaron, Ortiz, Brenden R., Parilla, Philip A., Toberer, Eric, Lany, Stephan, and Zakutayev, Andriy. Tue .
"Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering]". United States. https://doi.org/10.1039/C6RA28219A. https://www.osti.gov/servlets/purl/1360667.
@article{osti_1360667,
title = {Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering]},
author = {Siol, Sebastian and Holder, Aaron and Ortiz, Brenden R. and Parilla, Philip A. and Toberer, Eric and Lany, Stephan and Zakutayev, Andriy},
abstractNote = {Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn1–yMnyTe1–xSex phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments and predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn1–yMnyTe1–xSex indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.},
doi = {10.1039/C6RA28219A},
journal = {RSC Advances},
number = 40,
volume = 7,
place = {United States},
year = {Tue May 09 00:00:00 EDT 2017},
month = {Tue May 09 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 12 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
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
Optimization of thermoelectric efficiency in SnTe: the case for the light band
journal, January 2014
- Zhou, Min; Gibbs, Zachary M.; Wang, Heng
- Phys. Chem. Chem. Phys., Vol. 16, Issue 38
Structural and electronic modification of photovoltaic SnS by alloying
journal, March 2014
- Vidal, Julien; Lany, Stephan; Francis, Jason
- Journal of Applied Physics, Vol. 115, Issue 11
Synergistically optimized electrical and thermal transport properties of SnTe via alloying high-solubility MnTe
journal, January 2015
- Wu, Haijun; Chang, Cheng; Feng, Dan
- Energy & Environmental Science, Vol. 8, Issue 11
Valence Band Modification and High Thermoelectric Performance in SnTe Heavily Alloyed with MnTe
journal, August 2015
- Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang
- Journal of the American Chemical Society, Vol. 137, Issue 35
The origin of low thermal conductivity in Sn 1−x Sb x Te: phonon scattering via layered intergrowth nanostructures
journal, January 2016
- Banik, Ananya; Vishal, Badri; Perumal, Suresh
- Energy & Environmental Science, Vol. 9, Issue 6
Accelerated Discovery of Thermoelectric Materials: Combinatorial Facility and High-Throughput Measurement of Thermoelectric Power Factor
journal, May 2016
- García-Cañadas, Jorge; Adkins, Nicholas J. E.; McCain, Stephen
- ACS Combinatorial Science, Vol. 18, Issue 6
Thermoelectric performance of co-doped SnTe with resonant levels
journal, July 2016
- Zhou, Min; Gibbs, Zachary M.; Wang, Heng
- Applied Physics Letters, Vol. 109, Issue 4
Development of a high-throughput thermoelectric screening tool for combinatorial thin film libraries
journal, November 2007
- Otani, M.; Itaka, K.; Wong-Ng, W.
- Applied Surface Science, Vol. 254, Issue 3
Synthesis and characterization of MnS and MnSe nanoparticles: Morphology, optical and magnetic properties
journal, November 2013
- Moloto, N.; Moloto, M. J.; Kalenga, M.
- Optical Materials, Vol. 36, Issue 1
Complex thermoelectric materials
journal, February 2008
- Snyder, G. Jeffrey; Toberer, Eric S.
- Nature Materials, Vol. 7, Issue 2, p. 105-114
Effect of extended strain fields on point defect phonon scattering in thermoelectric materials
journal, January 2015
- Ortiz, Brenden R.; Peng, Haowei; Lopez, Armando
- Physical Chemistry Chemical Physics, Vol. 17, Issue 29
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
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
Vegard's law: a fundamental relation or an approximation?
journal, September 2007
- Jacob, K. T.; Raj, Shubhra; Rannesh, L.
- International Journal of Materials Research, Vol. 98, Issue 9
Thermoelectric study of crossroads material MnTe via sulfur doping
journal, March 2014
- Xie, Wenjie; Populoh, Sascha; Gałązka, Krzysztof
- Journal of Applied Physics, Vol. 115, Issue 10
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
Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011
- Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
- Nature, Vol. 473, Issue 7345, p. 66-69
Nanostructured Thermoelectrics: The New Paradigm? †
journal, February 2010
- Kanatzidis, Mercouri G.
- Chemistry of Materials, Vol. 22, Issue 3
Combinatorial In Situ Photoelectron Spectroscopy Investigation of Sb 2 Se 3 /ZnS Heterointerfaces
journal, November 2016
- Siol, Sebastian; Schulz, Philip; Young, Matthew
- Advanced Materials Interfaces, Vol. 3, Issue 24
High Thermoelectric Performance in PbTe Due to Large Nanoscale Ag2Te Precipitates and La Doping
journal, November 2010
- Pei, Yanzhong; Lensch-Falk, Jessica; Toberer, Eric S.
- Advanced Functional Materials, Vol. 21, Issue 2
High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012
- Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
- Nature, Vol. 489, Issue 7416, p. 414-418
Synthesis and Characterization of (Sn,Zn)O Alloys
journal, October 2016
- Bikowski, Andre; Holder, Aaron; Peng, Haowei
- Chemistry of Materials, Vol. 28, Issue 21
Quenching ilmenite with a high-temperature and high-pressure phase using super-high-energy ball milling
journal, April 2014
- Hashishin, Takeshi; Tan, Zhenquan; Yamamoto, Kazuhiro
- Scientific Reports, Vol. 4, Issue 1
Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe–SrTe
journal, July 2016
- Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang
- Nature Communications, Vol. 7, Issue 1
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Enhanced Thermoelectric Properties in the Counter-Doped SnTe System with Strained Endotaxial SrTe
journal, February 2016
- Zhao, Li-Dong; Zhang, Xiao; Wu, Haijun
- Journal of the American Chemical Society, Vol. 138, Issue 7
Applications of high throughput (combinatorial) methodologies to electronic, magnetic, optical, and energy-related materials
journal, June 2013
- Green, Martin L.; Takeuchi, Ichiro; Hattrick-Simpers, Jason R.
- Journal of Applied Physics, Vol. 113, Issue 23
Combinatorial Chemical Bath Deposition of CdS Contacts for Chalcogenide Photovoltaics
journal, August 2016
- Mokurala, Krishnaiah; Baranowski, Lauryn L.; de Souza Lucas, Francisco W.
- ACS Combinatorial Science, Vol. 18, Issue 9
Depositing Aluminium Oxide: A Case Study of Reactive Magnetron Sputtering
book, January 2008
- Depla, Diederik; Mahieu, Stijn; De Gryse, Roger
- Reactive Sputter Deposition
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
- Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
- Nature, Vol. 508, Issue 7496, p. 373-377
Accelerated development of CuSbS 2 thin film photovoltaic device prototypes : Accelerated development of CuSbS
journal, February 2016
- Welch, Adam W.; Baranowski, Lauryn L.; Zawadzki, Pawel
- Progress in Photovoltaics: Research and Applications, Vol. 24, Issue 7
Lead-free thermoelectrics: promising thermoelectric performance in p-type SnTe1−xSex system
journal, January 2014
- Banik, Ananya; Biswas, Kanishka
- Journal of Materials Chemistry A, Vol. 2, Issue 25
Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations
journal, February 2017
- Hoye, Robert L. Z.; Schulz, Philip; Schelhas, Laura T.
- Chemistry of Materials, Vol. 29, Issue 5
Semiconducting transition-metal oxides based on cations: Theory for MnO and Fe O
journal, May 2012
- Peng, Haowei; Lany, Stephan
- Physical Review B, Vol. 85, Issue 20
High Thermoelectric Performance SnTe–In 2 Te 3 Solid Solutions Enabled by Resonant Levels and Strong Vacancy Phonon Scattering
journal, November 2015
- Tan, Gangjian; Zeier, Wolfgang G.; Shi, Fengyuan
- Chemistry of Materials, Vol. 27, Issue 22
Implementation and performance of the frequency-dependent method within the PAW framework
journal, July 2006
- Shishkin, M.; Kresse, G.
- Physical Review B, Vol. 74, Issue 3
Works referencing / citing this record:
Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn 1−x Ca x Se
journal, January 2017
- Matthews, Bethany E.; Holder, Aaron M.; Schelhas, Laura T.
- Journal of Materials Chemistry A, Vol. 5, Issue 32
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