Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1–xCaxSe

Matthews, Bethany E.; Holder, Aaron M.; Schelhas, Laura T.; Siol, Sebastian; May, James W.; Forkner, Michael R.; Vigil-Fowler, Derek; Toney, Michael F.; Perkins, John D.; Gorman, Brian P.; Zakutayev, Andriy; Lany, Stephan; Tate, Janet

doi:10.1039/c7ta03694a

Title: Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn_1–xCa_xSe

Journal Article · Fri Jul 21 00:00:00 EDT 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c7ta03694a· OSTI ID:1379467

^[1];

^[2];

^[3];

^[4]; May, James W. ^[1]; Forkner, Michael R. ^[1]; Vigil-Fowler, Derek ^[4];

^[3]; Perkins, John D. ^[4]; Gorman, Brian P. ^[5];

^[4]; Lany, Stephan ^[4];

^[1]

Oregon State Univ., Corvallis, OR (United States)
Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)

Tuning structureviacomposition in the heterostructural alloy Sn_1-xCa_xSe produces an isotropic form of SnSe and enhances the thermoelectric power factor.

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)

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

Grant/Contract Number:: AC36-08GO28308; AC02-76SF00515

OSTI ID:: 1379467

Alternate ID(s):: OSTI ID: 1390296

Report Number(s):: NREL/JA-5K00-70057; JMCAET

Journal Information:: Journal of Materials Chemistry. A, Vol. 5, Issue 32; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 19 works

Citation information provided by
Web of Science

References (42)

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
Structural and electronic modification of photovoltaic SnS by alloying Vidal, Julien; Lany, Stephan; Francis, Jason Journal of Applied Physics, Vol. 115, Issue 11 https://doi.org/10.1063/1.4868974	journal	March 2014
Thermoelectric properties of p-type polycrystalline SnSe doped with Ag Chen, Cheng-Lung; Wang, Heng; Chen, Yang-Yuan Journal of Materials Chemistry A, Vol. 2, Issue 29, p. 11171-11176 https://doi.org/10.1039/C4TA01643B	journal	January 2014
Mechanical and thermal processing effects on crystal defects and thermoelectric transport properties of Bi2(Se,Te)3 compounds Lu, Meng-Pei; Liao, Chien-Neng Journal of Alloys and Compounds, Vol. 571 https://doi.org/10.1016/j.jallcom.2013.03.190	journal	September 2013
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation Peng, Haowei; Lany, Stephan Physical Review B, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevB.87.174113	journal	May 2013
Assessment of the thermoelectric performance of polycrystalline p-type SnSe Sassi, S.; Candolfi, C.; Vaney, J.-B. Applied Physics Letters, Vol. 104, Issue 21, Article No. 212105 https://doi.org/10.1063/1.4880817	journal	May 2014
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Effect of extended strain fields on point defect phonon scattering in thermoelectric materials Ortiz, Brenden R.; Peng, Haowei; Lopez, Armando Physical Chemistry Chemical Physics, Vol. 17, Issue 29 https://doi.org/10.1039/C5CP02174J	journal	January 2015
Thermoelectric transport properties of bismuth telluride bulk materials fabricated by ball milling and spark plasma sintering Kuo, Chia-Hung; Hwang, Chii-Shyang; Jeng, Ming-Shan Journal of Alloys and Compounds, Vol. 496, Issue 1-2 https://doi.org/10.1016/j.jallcom.2010.02.171	journal	April 2010
Molecular Beam Epitaxy-Grown SnSe in the Rock-Salt Structure: An Artificial Topological Crystalline Insulator Material Wang, Zhenyu; Wang, Jianfeng; Zang, Yunyi Advanced Materials, Vol. 27, Issue 28 https://doi.org/10.1002/adma.201501676	journal	June 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
Bandgap Tunability in Zn(Sn,Ge)N ₂ Semiconductor Alloys Narang, Prineha; Chen, Shiyou; Coronel, Naomi C. Advanced Materials, Vol. 26, Issue 8 https://doi.org/10.1002/adma.201304473	journal	December 2013
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
Synthesis of laminar SnSe crystals by a chemical vapour transport technique Agarwal, Ajay Journal of Crystal Growth, Vol. 183, Issue 3 https://doi.org/10.1016/S0022-0248(97)00418-1	journal	January 1998
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
Giant Seebeck effect in Ge-doped SnSe Gharsallah, M.; Serrano-Sánchez, F.; Nemes, N. M. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep26774	journal	June 2016
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
Device modeling and simulation of the performance of Cu(In1−x,Gax)Se2 solar cells Song, Jiyon; Li, Sheng S.; Huang, C. H. Solid-State Electronics, Vol. 48, Issue 1 https://doi.org/10.1016/S0038-1101(03)00289-2	journal	January 2004
Band-structure calculations for the 3 $d$ transition metal oxides in $G W$ Lany, Stephan Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.085112	journal	February 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.005	journal	June 2012
Complex Oxide Materials for Potential Thermoelectric Applications Koumoto, Kunihito; Terasaki, Ichiro; Funahashi, Ryoji MRS Bulletin, Vol. 31, Issue 3 https://doi.org/10.1557/mrs2006.46	journal	March 2006
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F. Science Advances, Vol. 3, Issue 6 https://doi.org/10.1126/sciadv.1700270	journal	June 2017
Cubic-structured tin selenide thin film as a novel solar cell absorber: Cubic-structured tin selenide thin film as a novel solar cell absorber Nair, P. K.; Barrios-Salgado, E.; Nair, M. T. S. physica status solidi (a), Vol. 213, Issue 8 https://doi.org/10.1002/pssa.201533040	journal	March 2016
High Thermoelectric Performance in PbTe Due to Large Nanoscale Ag2Te Precipitates and La Doping Pei, Yanzhong; Lensch-Falk, Jessica; Toberer, Eric S. Advanced Functional Materials, Vol. 21, Issue 2 https://doi.org/10.1002/adfm.201000878	journal	November 2010
Nonequilibrium Rock-Salt-Type Pb-Doped SnSe with High Carrier Mobilities ≈ 300 cm ² /(Vs) Inoue, Takeshi; Hiramatsu, Hidenori; Hosono, Hideo Chemistry of Materials, Vol. 28, Issue 7 https://doi.org/10.1021/acs.chemmater.6b00307	journal	March 2016
Advances in the LED Materials and Architectures for Energy-Saving Solid-State Lighting Toward “Lighting Revolution” Tan, S. T.; Sun, X. W.; Demir, H. V. IEEE Photonics Journal, Vol. 4, Issue 2 https://doi.org/10.1109/JPHOT.2012.2191276	journal	April 2012
New developments in IIa–VIb (alkaline-earth chalcogenide) binary semiconductors Kaneko, Yoshio; Koda, Takao Journal of Crystal Growth, Vol. 86, Issue 1-4 https://doi.org/10.1016/0022-0248(90)90701-L	journal	January 1988
The Stuff of Dreams Ceder, Gerbrand; Persson, Kristin Scientific American, Vol. 309, Issue 6 https://doi.org/10.1038/scientificamerican1213-36	journal	November 2013
First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN Burton, B. P.; van de Walle, A.; Kattner, U. Journal of Applied Physics, Vol. 100, Issue 11 https://doi.org/10.1063/1.2372309	journal	January 2006
Solubility limits in quaternary SnTe-based alloys Siol, Sebastian; Holder, Aaron; Ortiz, Brenden R. RSC Advances, Vol. 7, Issue 40 https://doi.org/10.1039/C6RA28219A	journal	January 2017
Influence of temperature and pressure on the electronic transitions in SnS and SnSe semiconductors Parenteau, Martin; Carlone, Cosmo Physical Review B, Vol. 41, Issue 8 https://doi.org/10.1103/PhysRevB.41.5227	journal	March 1990
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng Nature, Vol. 508, Issue 7496, p. 373-377 https://doi.org/10.1038/nature13184	journal	April 2014
First-principles calculations of the phase diagrams and band gaps in CuInSe $_{2}$ -CuGaSe $_{2}$ and CuInSe $_{2}$ -CuAlSe $_{2}$ pseudobinary systems Kumagai, Yu; Soda, Yoshito; Oba, Fumiyasu Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.033203	journal	January 2012
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav Chemistry of Materials, Vol. 22, Issue 12 https://doi.org/10.1021/cm100795d	journal	June 2010
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe Zhao, L.-D.; Tan, G.; Hao, S. Science, Vol. 351, Issue 6269, p. 141-144 https://doi.org/10.1126/science.aad3749	journal	November 2015
Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations Hoye, Robert L. Z.; Schulz, Philip; Schelhas, Laura T. Chemistry of Materials, Vol. 29, Issue 5 https://doi.org/10.1021/acs.chemmater.6b03852	journal	February 2017
Predicting crystal structure by merging data mining with quantum mechanics Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane Nature Materials, Vol. 5, Issue 8 https://doi.org/10.1038/nmat1691	journal	July 2006
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0016	book	October 2010
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
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. arXiv https://doi.org/10.48550/arxiv.1308.5715	text	January 2013

Cited By (7)

High‐Performance Thermoelectric SnSe: Aqueous Synthesis, Innovations, and Challenges Shi, Xiao‐Lei; Tao, Xinyong; Zou, Jin Advanced Science, Vol. 7, Issue 7 https://doi.org/10.1002/advs.201902923	journal	February 2020
Linking thermoelectric generation in polycrystalline semiconductors to grain boundary effects sets a platform for novel Seebeck effect-based sensors Hossein-Babaei, Faramarz; Masoumi, Saeed; Noori, Amirreza Journal of Materials Chemistry A, Vol. 6, Issue 22 https://doi.org/10.1039/c8ta02732c	journal	January 2018
Negative-pressure polymorphs made by heterostructural alloying Siol, Sebastian; Holder, Aaron; Steffes, James Science Advances, Vol. 4, Issue 4 https://doi.org/10.1126/sciadv.aaq1442	journal	April 2018
Atomic layer deposition of cubic tin–calcium sulfide alloy films Yang, Chuanxi; Zhao, Xizhu; Kim, Sang Bok Journal of Materials Research, Vol. 35, Issue 7 https://doi.org/10.1557/jmr.2019.337	journal	November 2019
Wurtzite materials in alloys of rock salt compounds Han, Yanbing; Millican, Samantha L.; Liu, Jun Journal of Materials Research, Vol. 35, Issue 8 https://doi.org/10.1557/jmr.2019.402	journal	January 2020
Reliable Method to Detect Alloy Soldering Fractures under Accelerated Life Test Zamora-Antuñano, M. A.; Mendoza-Herbert, O.; Culebro-Pérez, M. Applied Sciences, Vol. 9, Issue 16 https://doi.org/10.3390/app9163208	journal	August 2019
Enhanced Thermoelectric Properties of Polycrystalline SnSe via LaCl3 Doping Li, Fu; Wang, Wenting; Ge, Zhen-Hua Materials, Vol. 11, Issue 2 https://doi.org/10.3390/ma11020203	journal	January 2018

Similar Records

Electronic tuning of the transport properties of off-stoichiometric Pb{sub x}Sn{sub 1−x}Te thermoelectric alloys by Bi{sub 2}Te{sub 3} doping

Journal Article · Fri Aug 14 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:1379467

Guttmann, Gilad M.; Dadon, David; Gelbstein, Yaniv

Super Large Sn_1–xSe Single Crystals with Excellent Thermoelectric Performance

Journal Article · Tue Feb 05 00:00:00 EST 2019 · ACS Applied Materials and Interfaces · OSTI ID:1379467

Jin, Min; Shi, Xiao-Lei; Feng, Tianli; +8 more

Synthesis, {sup 77}Se and {sup 119}Sn NMR study, and X-ray crystal structure of the Sn{sub 4}Se{sub 10}{sup 4-} anion and Raman spectra of SnSe{sub 4}{sup 4-} and Sn{sub 4}Se{sub 10}{sup 4-}

Journal Article · Wed Dec 06 00:00:00 EST 1995 · Inorganic Chemistry · OSTI ID:1379467

Campbell, J; DiCiommo, D P; Pirani, A M

Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE
thin films
polycrystalline
thermoelectric performance

Title: Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1–xCaxSe

Citation Formats

References (42)

Cited By (7)

Similar Records

Related Subjects

Title: Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn_1–xCa_xSe