Finding unprecedentedly low-thermal-conductivity half-heusler semiconductors via high-throughput materials modeling

Physical Review X

Volumn 4, Issue 1, 2014, Pages

  Carrete, Jesús ^a   Li, Wu ^a   Mingo, Natalio ^a   Wang, Shidong ^b   Curtarolo, Stefano ^b  

^a CEA GRENOBLE   (France)

^b DUKE UNIVERSITY   (United States)

Author keywords

Computational physics; Condensed matter physics; Materials science

Indexed keywords

CONDENSED MATTER PHYSICS; MATERIALS SCIENCE; PHYSICS;

AB INITIO CALCULATIONS; COMPUTATIONAL PHYSICS; HIGH-THROUGHPUT MATERIALS; LATTICE THERMAL CONDUCTIVITY; MECHANICALLY STABLE; QUANTITATIVE ESTIMATES; SYNTHESIS PROCEDURE; THERMODYNAMICAL;

THROUGHPUT;

EID: 84900325125     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.4.011019     Document Type: Article

References (58)

1. S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The High-Throughput Highway to Computational Materials Design, Nat. Mater. 12, 191 (2013).
2. J. Greeley, T. F. Jaramillo, J. Bonde, I. Chorkendorff, and J. K. Nørskov, Computational High-Throughput Screening of Electrocatalytic Materials for Hydrogen Evolution, Nat. Mater. 5, 909 (2006).
3. G. Ceder, G. Hauthier, A. Jain, and S. P. Ong, Recharging Lithium Battery Research with First-Principles Methods, MRS Bull. 36, 185 (2011).
4. S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations, Phys. Rev. X 1, 021012 (2011).
5. I. E. Castelli, T. Olsen, S. Datta, D. D. Landis, S. Dahl, K. S. Thygesen, and K.W. Jacobsen, Computational Screening of Perovskite Metal Oxides for Optimal Solar Light Capture, Energy Environ. Sci. 5, 5814 (2012).
6. L. Yu and A. Zunger, Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials, Phys. Rev. Lett. 108, 068701 (2012).
7. K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, A Search Model for Topological Insulators with High-Throughput Robustness Descriptors, Nat. Mater. 11, 614 (2012).
8. G. Ceder and K. Persson, How Supercomputers Will Yield a Golden Age of Materials Science (Scientific American, New York, 2013).
9. G. L.W. Hart, S. Curtarolo, T. B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3, 041035 (2013).
10. C. Uher, J. Yang, S. Hu, D. T. Morelli, and G. P. Meisner, Transport Properties of Pure and Doped MNiSn (M = Zr, Hf), Phys. Rev. B 59, 8615 (1999).
11. H. Hohl, A. P. Ramirez, C. Goldmann, G. Ernst, B. Wölfing, and E. Bucher, Efficient Dopants for ZrNiSn-Based Thermoelectric Materials, J. Phys. Condens. Matter 11, 1697 (1999).
12. G. S. Nolas, J. Poon, and M. Kanatzidis, Recent Developments in Bulk Thermoelectric Materials, MRS Bull. 31, 199 (2006).
13. y Prepared by Levitation Melting and Spark Plasma Sintering, Acta Mater. 57, 2757 (2009).
14. T. Sekimoto, K. Kurosaki, H. Muta, and S. Yamanaka, Thermoelectric Properties of (Ti; Zr; Hf)CoSb Type Half-Heusler Compounds, Mater. Trans., JIM 46, 1481 (2005).
15. S. R. Culp, S. J. Poon, N. Hickman, T. M. Tritt, and J. Blumm, Effect of Substitutions on the Thermoelectric Figure of Merit of Half-Heusler Phases at 800°C, Appl. Phys. Lett. 88, 042106 (2006).
16. G. Joshi, X. Yan, H. Wang, W. Liu, G. Chen, and Z. F. Ren, Enhancement in Thermoelectric Figure of Merit of an n-Type Half-Heusler Compound by the Nanocomposite Approach, Adv. Energy Mater. 1, 643 (2011).
17. X. Yan, G. Joshi, W. Liu, Y. Lan, H. Wang, S. Lee, J.W. Simonson, S. J. Poon, T.M. Tritt, G. Chen, and Z. F. Ren, Enhanced Thermoelectric Figure of Merit of p-Type Half-Heuslers, Nano Lett. 11, 556 (2011).
18. 0.2, Energy Environ. Sci. 5, 7543 (2012).
19. J. Shiomi, K. Esfarjani, and G. Chen, Thermal Conductivity of Half-Heusler Compounds from First-Principles Calculations, Phys. Rev. B 84, 104302 (2011).
20. F. Casper, T. Graf, S. Chadov, B. Balke, and C. Felser, Half-Heusler Compounds: Novel Materials for Energy and Spintronic Applications, Semicond. Sci. Technol. 27, 063001 (2012).
21. W. Xie, A. Weidenkaff, X. Tang, Q. Zhang, J. S. J. Poon, and T. M. Tritt, Recent Advances in Nanostructured Thermoelectric Half-Heusler Compounds, Nanomaterials 2, 379 (2012).
22. S. Sakurada and N. Shutoh, Effect of Ti Substitution on the Thermoelectric Properties of (Zr; Hf)NiSn Half-Heusler Compounds, Appl. Phys. Lett. 86, 082105 (2005).
23. J.-F. Li, W.-S. Liu, L.-D. Zhao, and M. Zhou, High-Performance Nanostructured Thermoelectric Materials, NPG Asia Mater. 2, 152 (2010).
24. S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L.W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: A Distributed Materials Properties Repository from High-Throughput Ab Initio Calculations, Comput. Mater. Sci. 58, 227 (2012).
25. S. Curtarolo, W. Setyawan, G. L.W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: An Automatic Framework for High-Throughput Materials Discovery, Comput. Mater. Sci. 58, 218 (2012).
26. X. Zhang, L. Yu, A. Zakutayev, and A. Zunger, Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures, Adv. Funct. Mater. 22, 1425 (2012).
27. F. Karlsruhe, Inorganic Crystal Structure Database, http:// icsd.fiz-karlsruhe.de/icsd.
28. J. M. Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids (Oxford University, New York, 2001).
29. A. Ward, D. A. Broido, D. A. Stewart, and G. Deinzer, Ab Initio Theory of the Lattice Thermal Conductivity in Diamond, Phys. Rev. B 80, 125203 (2009).
30. D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. A. Stewart, Intrinsic Lattice Thermal Conductivity of Semiconductors from First Principles, Appl. Phys. Lett. 91, 231922 (2007).
31. W. Li, N. Mingo, L. Lindsay, D. A. Broido, D. A. Stewart, and N. A. Katcho, Thermal Conductivity of Diamond Nanowires from First Principles, Phys. Rev. B 85, 195436 (2012).
32. Y. Xia, S. Bhattacharya, V. Ponnambalam, A. L. Pope, S. J. Poon, and T. M. Tritt, Thermoelectric Properties of Semimetallic (Zr; Hf)CoSb Half-Heusler Phases, J. Appl. Phys. 88, 1952 (2000).
33. 1-x, Jpn. J. Appl. Phys. 46, L673 (2007).
34. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Ab Initio Calculation of Phonon Dispersions in Semiconductors, Phys. Rev. B 43, 7231 (1991).
35. E. L. Lehmann, Nonparametrics: Statistical Methods Based on Ranks (Springer, New York, 2006).
36. L. Breiman, Random Forests, Mach. Learn. 45, 5 (2001).
37. D. S. Palmer, N.M. O'Boyle, R. C. Glen, and J. B. O. Mitchell, Random Forest Models to Predict Aqueous Solubility, J. Chem. Inf. Model. 47, 150 (2007).
38. L. Auret and C. Aldrich, Unsupervised Process Fault Detection with Random Forests, Ind. Eng. Chem. Res. 49, 9184 (2010).
39. V. Svetnik, A. Liaw, C. Tong, J. C. Culberson, R. P. Sheridan, and B. P. Feuston, Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling, J. Chem. Inf. Comput. Sci. 43, 1947 (2003).
40. See Supplemental Material at http://link.aps.org/ supplemental/10.1103/PhysRevX.4.011019 for a full table of descriptors for the 450 half-Heuslers library, a correlogram between variables and a set of ternary phase diagrams for the proposed 75 thermodynamically stable compounds.
41. L. Pauling, The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry (Cornell University Press, New York, 1960), 3rd ed.
42. D. G. Pettifor, A Chemical Scale for Crystal-Structure Maps, Solid State Commun. 51, 31 (1984).
43. S. P. Lloyd, Least Square Quantization in PCM, IEEE Trans. Inf. Theory 28, 129 (1982).
44. latt dependence should be expected. In fact, the observed trend is sharper because of the differences in Debye temperature among the compounds.
45. G. A. Slack, The Thermal Conductivity of Nonmetallic Crystals, in Solid State Physics Vol. 34, edited by H. Ehrenreich, FX. Seitz, and D. Turnbull (Academic, New York, 1979), p. 1.
46. D. G. Cahill, S. K. Watson, and R. O. Pohl, Lower Limit to the Thermal Conductivity of Disordered Crystals, Phys. Rev. B 46, 6131 (1992).
47. D. T. Morelli, V. Jovovic, and J. P. Heremans, Intrinsically Minimal Thermal Conductivity in Cubic I-V-VI2 Semiconductors, Phys. Rev. Lett. 101, 035901 (2008).
48. I. T. Jolliffe, Principal Component Analysis (Springer, New York, 2002).
49. W. Setyawan and S. Curtarolo, High-Throughput Electronic Band Structure Calculations: Challenges and Tools, Comput. Mater. Sci. 49, 299 (2010).
50. W. Setyawan, R. M. Gaume, S. Lam, R. S. Feigelson, and S. Curtarolo, High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials, ACS Comb. Sci. 13, 382 (2011).
51. G. Kresse and J. Furthmüller, Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set, Phys. Rev. B 54, 11 169 (1996).
52. P. E. Blöchl, Projector Augmented-Wave Method, Phys. Rev. B 50, 17 953 (1994).
53. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77, 3865 (1996).
54. H. J. Monkhorst and J. D. Pack, Special Points for Brillouin-Zone Integrations, Phys. Rev. B 13, 5188 (1976).
55. 2 at High Pressures, Phys. Rev. B 78, 134106 (2008).
56. R Core Team, R: A Language and Environment for Statistical Computing, R Foundation for Statistical Computing, (Vienna, Austria 2013), http://www.R-project.org/.
57. A. Liaw and M. Wiener, Classification and Regression by randomForest, R News 2, 18 (2002).
58. Y. Freund and R. E. Schapire, A Decision-Theoretic Generalization of On-line Learning and an Application to Boosting, J. Comput. Syst. Sci. 55, 119 (1997).