Accelerating Thermoelectric Materials Discovery via Dopability Predictions

Project Personnel

Eric Toberer

Principal Investigator

Colorado School of Mines


Vladan Stevanovic

Colorado School of Mines


Michael Toney

Stanford University


G. Jeffrey Snyder

Northwestern University


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.


Simulating high-entropy alloys at finite temperatures: An uncertainty-based approach
A. Novick, Q. Nguyen, R. Garnett, E. Toberer, and V. Stevanović
New Zintl Phase Yb10MgSb9 with High Thermoelectric Performance
L. Borgsmiller, Q. Li, M. Y. Toriyama, and G. J. Snyder
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
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
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
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
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
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
A Convergent Understanding of Charged Defects
S. Anand, M. Y. Toriyama, C. Wolverton, S. M. Haile, and G. J. Snyder
Effective Mass from Seebeck Coefficient
G. J. Snyder, A. Pereyra, and R. Gurunathan
Thermodynamic Guidelines for Maximum Solubility
S. Anand, C. Wolverton, and G. J. Snyder
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
Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry
S. Guo, S. Anand, M. K. Brod, Y. Zhang, and G. J. Snyder
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
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
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
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
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
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
When band convergence is not beneficial for thermoelectrics
J. Park, M. Dylla, Y. Xia, M. Wood, G. J. Snyder, and A. Jain
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
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
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
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
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
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
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
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
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
Defect chemistry and doping of BiCuSeO
M. Y. Toriyama, J. Qu, G. J. Snyder, and P. Gorai
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
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
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
Visualizing defect energetics
S. Anand, J. P. Male, C. Wolverton, and G. J. Snyder
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
Orbital Chemistry That Leads to High Valley Degeneracy in PbTe
M. K. Brod, M. Y. Toriyama, and G. J. Snyder
Weighted Mobility
G. J. Snyder, A. H. Snyder, M. Wood, R. Gurunathan, B. H. Snyder, and C. Niu
On the Dopability of Semiconductors and Governing Material Properties
A. Goyal, P. Gorai, S. Anand, E. S. Toberer, G. J. Snyder, and V. Stevanović
Analytical Models of Phonon–Point-Defect Scattering
R. Gurunathan, R. Hanus, M. Dylla, A. Katre, and G. J. Snyder
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
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
Thermoelectric transport of semiconductor full-Heusler VFe2Al
S. Anand, R. Gurunathan, T. Soldi, L. Borgsmiller, R. Orenstein, and G. J. Snyder
Doping by design: finding new n-type dopable ABX4 Zintl phases for thermoelectrics
J. Qu, V. Stevanović, E. Ertekin, and P. Gorai
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
Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials
P. Gorai, A. Ganose, A. Faghaninia, A. Jain, and V. Stevanović
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
Alloy scattering of phonons
R. Gurunathan, R. Hanus, and G. J. Snyder
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
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
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
Grain Boundary Engineering Nanostructured SrTiO3 for Thermoelectric Applications
M. T. Dylla, J. J. Kuo, I. Witting, and G. J. Snyder
Double Half-Heuslers
S. Anand, M. Wood, Y. Xia, C. Wolverton, and G. J. Snyder
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
Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials
R. McKinney, P. Gorai, E. S. Toberer, and V. Stevanovic̀
Effective n-type doping of Mg3Sb2 with group-3 elements
P. Gorai, E. S. Toberer, and V. Stevanović
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
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
Empirical modeling of dopability in diamond-like semiconductors
S. A. Miller, M. Dylla, S. Anand, K. Gordiz, G. J. Snyder, and E. S. Toberer
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
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
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
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
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
Investigation of n-type doping strategies for Mg3Sb2
P. Gorai, B. R. Ortiz, E. S. Toberer, and V. Stevanović
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
Experimental and computational phase boundary mapping of Co4Sn6Te6
C. Crawford, B. R. Ortiz, P. Gorai, V. Stevanovic, and E. S. Toberer
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

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Research Highlights

Designing Materials to Revolutionize and Engineer our Future (DMREF)