Accelerating Thermoelectric Materials Discovery via Dopability Predictions

Project Personnel

Eric Toberer

Principal Investigator

Colorado School of Mines

Email

Vladan Stevanovic

Colorado School of Mines

Email

Michael Toney

Stanford University

Email

G. Jeffrey Snyder

Northwestern University

Email

Elif Ertekin

Funding Divisions

Division of Materials Research (DMR), Electrical, Communications and Cyber Systems (ECCS)

The project’s ultimate objective is to build a robust and accurate dopability recommendation engine to overcome the dopability bottleneck in thermoelectric materials discovery. The recommendation engine will use materials informatics to enable high-throughput predictions of dopability, relying only on quantities that are inexpensive to calculate, experimental measurements, and known structural/chemical features as inputs. It will thus allow dopability screening of thousands of compounds.  First, an accurate training set will be built for the recommendation engine containing native defect formation enthalpies and structural/chemical descriptors from a diverse array of thermoelectric-relevant compounds. Whereas prior dopant studies focused on single compounds, a new, automated calculation infrastructure will be leveraged that allows the rapid creation of an extensive training set, initially containing approximately 30 compounds but growing to over 100 during the project. Experimental charge transport and local dopant structure measurements will validate the training set. Second, the prediction engine will be trained on the data to extract patterns and correlations, and ultimately identify robust descriptors of dopability.  Initially, the engine will predict if `killer' defects limit the available dopant range. The engine will ultimately grow to suggest specific extrinsic dopants for compounds that pass this initial screening.  Together, this combination of accurate predictions of intrinsic transport properties (prior DMREF) and dopability (proposed DMREF) is expected to accelerate the discovery process for thermoelectric materials.

Publications

Simulating high-entropy alloys at finite temperatures: An uncertainty-based approach
A. Novick, Q. Nguyen, R. Garnett, E. Toberer, and V. Stevanović
6/5/2023
New Zintl Phase Yb10MgSb9 with High Thermoelectric Performance
L. Borgsmiller, Q. Li, M. Y. Toriyama, and G. J. Snyder
4/7/2023
Thermoelectric Properties of Ba2–xEuxZnSb2, a Zintl Phase with One-Dimensional Covalent Chains
A. K. Hauble, K. Ciesielski, V. Taufour, E. S. Toberer, and S. M. Kauzlarich
4/6/2023
Strong Scattering from Low-Frequency Rattling Modes Results in Low Thermal Conductivity in Antimonide Clathrate Compounds
K. M. Ciesielski, B. R. Ortiz, L. C. Gomes, V. Meschke, J. Adamczyk, T. L. Braden, D. Kaczorowski, E. Ertekin, and E. S. Toberer
3/22/2023
Extrinsic doping of Hg2GeTe4 in the face of defect compensation and phase competition
C. E. Porter, J. Qu, K. Cielsielski, E. Ertekin, and E. S. Toberer
1/1/2023
Designing for dopability in semiconducting AgInTe2
V. Meschke, L. C. Gomes, J. M. Adamczyk, K. M. Ciesielski, C. M. Crawford, H. Vinton, E. Ertekin, and E. S. Toberer
1/1/2023
Giant phonon anharmonicity driven by the asymmetric lone pairs in Mg3Bi2
Y. Zhu, J. Liu, B. Wei, S. Xu, Y. Song, X. Wang, T. -. Xia, J. Chen, G. J. Snyder, and J. Hong
10/1/2022
Simulation and characterization of cation disorder in $$\hbox {ZnGeP}_{2}$$
J. J. Cordell, L. Pucurimay, R. R. Schnepf, B. L. Levy-Wendt, M. F. Toney, G. J. Tucker, S. Lany, and A. C. Tamboli
6/28/2022
A Convergent Understanding of Charged Defects
S. Anand, M. Y. Toriyama, C. Wolverton, S. M. Haile, and G. J. Snyder
6/21/2022
Effective Mass from Seebeck Coefficient
G. J. Snyder, A. Pereyra, and R. Gurunathan
2/9/2022
Thermodynamic Guidelines for Maximum Solubility
S. Anand, C. Wolverton, and G. J. Snyder
2/2/2022
Symmetry breaking in Ge1−xMnxTe and the impact on thermoelectric transport
J. M. Adamczyk, F. A. Bipasha, G. A. Rome, K. Ciesielski, E. Ertekin, and E. S. Toberer
1/1/2022
Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry
S. Guo, S. Anand, M. K. Brod, Y. Zhang, and G. J. Snyder
1/1/2022
Tuning valley degeneracy with band inversion
M. Y. Toriyama, M. K. Brod, L. C. Gomes, F. A. Bipasha, B. A. Assaf, E. Ertekin, and G. J. Snyder
1/1/2022
Estimating the lower-limit of fracture toughness from ideal-strength calculations
L. Borgsmiller, M. T. Agne, J. P. Male, S. Anand, G. Li, S. I. Morozov, and G. J. Snyder
1/1/2022
Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance
X. Zhang, Z. Wang, B. Zou, M. K. Brod, J. Zhu, T. Jia, G. Tang, G. J. Snyder, and Y. Zhang
12/6/2021
Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds
Y. Liu, M. Y. Toriyama, Z. Cai, M. Zhao, F. Liu, and G. Jeffrey Snyder
11/22/2021
First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe
X. Zhang, M. Y. Toriyama, J. P. Male, Z. Feng, S. Guo, T. Jia, Z. Ti, G. J. Snyder, and Y. Zhang
7/1/2021
Physical insights on the low lattice thermal conductivity of AgInSe2
Y. Zhu, B. Wei, J. Liu, N. Z. Koocher, Y. Li, L. Hu, W. He, G. Deng, W. Xu, X. Wang, J. M. Rondinelli, L. Zhao, G. J. Snyder, and J. Hong
7/1/2021
When band convergence is not beneficial for thermoelectrics
J. Park, M. Dylla, Y. Xia, M. Wood, G. J. Snyder, and A. Jain
6/8/2021
Quantifying charge carrier localization in chemically doped semiconducting polymers
S. A. Gregory, R. Hanus, A. Atassi, J. M. Rinehart, J. P. Wooding, A. K. Menon, M. D. Losego, G. J. Snyder, and S. K. Yee
5/20/2021
Charge-carrier-mediated lattice softening contributes to high zT in thermoelectric semiconductors
T. J. Slade, S. Anand, M. Wood, J. P. Male, K. Imasato, D. Cheikh, M. M. Al Malki, M. T. Agne, K. J. Griffith, S. K. Bux, C. Wolverton, M. G. Kanatzidis, and G. J. Snyder
5/1/2021
Phase Boundary Mapping of Tin‐Doped ZnSb Reveals Thermodynamic Route to High Thermoelectric Efficiency
M. Wood, M. Y. Toriyama, S. Dugar, J. Male, S. Anand, V. Stevanović, and G. J. Snyder
4/14/2021
Distributed and localized cooling with thermoelectrics
G. J. Snyder, S. LeBlanc, D. Crane, H. Pangborn, C. E. Forest, A. Rattner, L. Borgsmiller, and S. Priya
4/1/2021
Possibility of interstitial Na as electron donor in Yb14MgSb11
N. A. Pieczulewski, M. Wood, M. Y. Toriyama, J. P. Male, K. J. Griffith, and G. J. Snyder
2/26/2021
Anomalous electronic properties in layered, disordered ZnVSb
E. A. Bensen, K. Ciesielski, L. C. Gomes, B. R. Ortiz, J. Falke, O. Pavlosiuk, D. Weber, T. L. Braden, K. X. Steirer, D. Szymański, J. E. Goldberger, C. Kuo, C. Chen, C. Chang, L. H. Tjeng, D. Kaczorowski, E. Ertekin, and E. S. Toberer
1/27/2021
Temperature-Dependent Band Renormalization in CoSb3 Skutterudites Due to Sb-Ring-Related Vibrations
Z. Wang, J. Xi, J. Ning, K. Guo, B. Duan, J. Luo, G. J. Snyder, J. Yang, and W. Zhang
1/25/2021
Understanding Cu incorporation in the Cu2xHg2xGeTe4 structure using resonant x-ray diffraction
B. L. Levy-Wendt, B. R. Ortiz, L. C. Gomes, K. H. Stone, D. Passarello, E. Ertekin, E. S. Toberer, and M. F. Toney
1/15/2021
Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals
A. M. Ochs, P. Gorai, Y. Wang, M. R. Scudder, K. Koster, C. E. Moore, V. Stevanovic, J. P. Heremans, W. Windl, E. S. Toberer, and J. E. Goldberger
1/15/2021
Defect chemistry and doping of BiCuSeO
M. Y. Toriyama, J. Qu, G. J. Snyder, and P. Gorai
1/1/2021
The effect of Mg3As2 alloying on the thermoelectric properties of n-type Mg3(Sb, Bi)2
K. Imasato, S. Anand, R. Gurunathan, and G. J. Snyder
1/1/2021
Using phase boundary mapping to resolve discrepancies in the Mg2Si–Mg2Sn miscibility gap
R. Orenstein, J. P. Male, M. Toriyama, S. Anand, and G. J. Snyder
1/1/2021
Controlling thermoelectric transport via native defects in the diamond-like semiconductors Cu2HgGeTe4 and Hg2GeTe4
J. Qu, C. E. Porter, L. C. Gomes, J. M. Adamczyk, M. Y. Toriyama, B. R. Ortiz, E. S. Toberer, and E. Ertekin
1/1/2021
Visualizing defect energetics
S. Anand, J. P. Male, C. Wolverton, and G. J. Snyder
1/1/2021
Native Defect Engineering in CuInTe2
J. M. Adamczyk, L. C. Gomes, J. Qu, G. A. Rome, S. M. Baumann, E. Ertekin, and E. S. Toberer
12/16/2020
Orbital Chemistry That Leads to High Valley Degeneracy in PbTe
M. K. Brod, M. Y. Toriyama, and G. J. Snyder
11/13/2020
Weighted Mobility
G. J. Snyder, A. H. Snyder, M. Wood, R. Gurunathan, B. H. Snyder, and C. Niu
5/14/2020
On the Dopability of Semiconductors and Governing Material Properties
A. Goyal, P. Gorai, S. Anand, E. S. Toberer, G. J. Snyder, and V. Stevanović
5/6/2020
Analytical Models of Phonon–Point-Defect Scattering
R. Gurunathan, R. Hanus, M. Dylla, A. Katre, and G. J. Snyder
3/4/2020
Discovery of n-Type Zintl Phases RbAlSb4, RbGaSb4, CsAlSb4, and CsGaSb4
B. R. Ortiz, P. Gorai, T. Braden, E. A. Bensen, S. D. Wilson, V. Stevanović, and E. S. Toberer
2/20/2020
Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors
R. R. Schnepf, B. L. Levy-Wendt, M. B. Tellekamp, B. R. Ortiz, C. L. Melamed, L. T. Schelhas, K. H. Stone, M. F. Toney, E. S. Toberer, and A. C. Tamboli
1/1/2020
Thermoelectric transport of semiconductor full-Heusler VFe2Al
S. Anand, R. Gurunathan, T. Soldi, L. Borgsmiller, R. Orenstein, and G. J. Snyder
1/1/2020
Doping by design: finding new n-type dopable ABX4 Zintl phases for thermoelectrics
J. Qu, V. Stevanović, E. Ertekin, and P. Gorai
1/1/2020
The importance of the Mg–Mg interaction in Mg3Sb2–Mg3Bi2 shown through cation site alloying
M. Wood, K. Imasato, S. Anand, J. Yang, and G. J. Snyder
1/1/2020
Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials
P. Gorai, A. Ganose, A. Faghaninia, A. Jain, and V. Stevanović
1/1/2020
Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique
T. Deng, T. Xing, M. K. Brod, Y. Sheng, P. Qiu, I. Veremchuk, Q. Song, T. Wei, J. Yang, G. J. Snyder, Y. Grin, L. Chen, and X. Shi
1/1/2020
Alloy scattering of phonons
R. Gurunathan, R. Hanus, and G. J. Snyder
1/1/2020
Microstructure and composition engineering Yb single-filled CoSb3 for high thermoelectric and mechanical performances
Z. Zhou, M. T. Agne, Q. Zhang, S. Wan, Q. Song, Q. Xu, X. Lu, S. Gu, Y. Fan, W. Jiang, G. J. Snyder, and L. Wang
12/1/2019
Synergistically Optimizing Carrier Concentration and Decreasing Sound Velocity in n-type AgInSe2 Thermoelectrics
Y. Zhu, Y. Liu, M. Wood, N. Z. Koocher, Y. Liu, L. Liu, T. Hu, J. M. Rondinelli, J. Hong, G. J. Snyder, and W. Xu
9/18/2019
New kagome prototype materials: discovery of KV3Sb5,RbV3Sb5 , and CsV3Sb5
B. R. Ortiz, L. C. Gomes, J. R. Morey, M. Winiarski, M. Bordelon, J. S. Mangum, I. W. H. Oswald, J. A. Rodriguez-Rivera, J. R. Neilson, S. D. Wilson, E. Ertekin, T. M. McQueen, and E. S. Toberer
9/16/2019
Grain Boundary Engineering Nanostructured SrTiO3 for Thermoelectric Applications
M. T. Dylla, J. J. Kuo, I. Witting, and G. J. Snyder
5/8/2019
Double Half-Heuslers
S. Anand, M. Wood, Y. Xia, C. Wolverton, and G. J. Snyder
5/1/2019
The Thermoelectric Properties of Bismuth Telluride
I. T. Witting, T. C. Chasapis, F. Ricci, M. Peters, N. A. Heinz, G. Hautier, and G. J. Snyder
4/5/2019
Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials
R. McKinney, P. Gorai, E. S. Toberer, and V. Stevanovic̀
2/15/2019
Effective n-type doping of Mg3Sb2 with group-3 elements
P. Gorai, E. S. Toberer, and V. Stevanović
1/8/2019
Carrier density control in Cu2HgGeTe4and discovery of Hg2GeTe4viaphase boundary mapping
B. R. Ortiz, K. Gordiz, L. C. Gomes, T. Braden, J. M. Adamczyk, J. Qu, E. Ertekin, and E. S. Toberer
1/1/2019
The importance of phase equilibrium for doping efficiency: iodine doped PbTe
J. Male, M. T. Agne, A. Goyal, S. Anand, I. T. Witting, V. Stevanović, and G. J. Snyder
1/1/2019
Empirical modeling of dopability in diamond-like semiconductors
S. A. Miller, M. Dylla, S. Anand, K. Gordiz, G. J. Snyder, and E. S. Toberer
12/6/2018
The 2019 materials by design roadmap
K. Alberi, M. B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. L. Green, M. Kanatzidis, M. F. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. S. Toberer, V. Stevanovic, A. Walsh, N. Park, A. Aspuru-Guzik, D. P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. W. Martin, A. M. Rappe, S. Wei, and J. Perkins
10/24/2018
Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening
L. Xi, S. Pan, X. Li, Y. Xu, J. Ni, X. Sun, J. Yang, J. Luo, J. Xi, W. Zhu, X. Li, D. Jiang, R. Dronskowski, X. Shi, G. J. Snyder, and W. Zhang
8/8/2018
Heat capacity of Mg3Sb2, Mg3Bi2, and their alloys at high temperature
M. T. Agne, K. Imasato, S. Anand, K. Lee, S. K. Bux, A. Zevalkink, A. J. E. Rettie, D. Y. Chung, M. G. Kanatzidis, and G. J. Snyder
8/1/2018
A practical field guide to thermoelectrics: Fundamentals, synthesis, and characterization
A. Zevalkink, D. M. Smiadak, J. L. Blackburn, A. J. Ferguson, M. L. Chabinyc, O. Delaire, J. Wang, K. Kovnir, J. Martin, L. T. Schelhas, T. D. Sparks, S. D. Kang, M. T. Dylla, G. J. Snyder, B. R. Ortiz, and E. S. Toberer
6/1/2018
Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects
B. R. Ortiz, W. Peng, L. C. Gomes, P. Gorai, T. Zhu, D. M. Smiadak, G. J. Snyder, V. Stevanović, E. Ertekin, A. Zevalkink, and E. S. Toberer
5/2/2018
Investigation of n-type doping strategies for Mg3Sb2
P. Gorai, B. R. Ortiz, E. S. Toberer, and V. Stevanović
1/1/2018
First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions
J. Pöhls, Z. Luo, U. Aydemir, J. Sun, S. Hao, J. He, I. G. Hill, G. Hautier, A. Jain, X. Zeng, C. Wolverton, G. J. Snyder, H. Zhu, and M. A. White
1/1/2018
Experimental and computational phase boundary mapping of Co4Sn6Te6
C. Crawford, B. R. Ortiz, P. Gorai, V. Stevanovic, and E. S. Toberer
1/1/2018
Phase Boundary Mapping to Obtain n-type Mg3Sb2-Based Thermoelectrics
S. Ohno, K. Imasato, S. Anand, H. Tamaki, S. D. Kang, P. Gorai, H. K. Sato, E. S. Toberer, T. Kanno, and G. J. Snyder
1/1/2018

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Research Highlights

Designing Materials to Revolutionize and Engineer our Future (DMREF)