On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
Source abstract
Abstract
Abstract During the last two decades, we have witnessed great progress in research on thermoelectrics. There are two primary focuses. One is the fundamental understanding of electrical and thermal transport, enabled by the interplay of theory and experiment; the other is the substantial enhancement of the performance of various thermoelectric materials, through synergistic optimisation of those intercorrelated transport parameters. Here we review some of the successful strategies for tuning electrical and thermal transport. For electrical transport, we start from the classical but still very active strategy of tuning band degeneracy (or band convergence), then discuss the engineering of carrier scattering, and finally address the concept of conduction channels and conductive networks that emerge in complex thermoelectric materials. For thermal transport, we summarise the approaches for studying thermal transport based on phonon–phonon interactions valid for conventional solids, as well as some quantitative efforts for nanostructures. We also discuss the thermal transport in complex materials with chemical-bond hierarchy, in which a portion of the atoms (or subunits) are weakly bonded to the rest of the structure, leading to an intrinsic manifestation of part-crystalline part-liquid state at elevated temperatures. In this review, we provide a summary of achievements made in recent studies of thermoelectric transport properties, and demonstrate how they have led to improvements in thermoelectric performance by the integration of modern theory and experiment, and point out some challenges and possible directions.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Thermal properties of materials · Thermal Radiation and Cooling Technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
Show source-provided references
1. Goldsmid, H. J. Introduction to Thermoelectricity (Springer, 2010).10.1007/978-3-642-00716-3 ↗
2. Ioffe, A. F. Semiconductor thermoelements, and Thermoelectric cooling, Reviewd and supplemented for the English edition. Translated from the Russian by A. Gelbtuch (Infosearch, 1957).
3. Snyder, G. J. & Toberer, E. S. Complex thermoelectric materials. Nat. Mater. 7, 105–114 (2008).10.1038/nmat2090 ↗
4. Liu, W., Yan, X., Chen, G. & Ren, Z. Recent advances in thermoelectric nanocomposites. Nano Energy 1, 42–56 (2012).10.1016/j.nanoen.2011.10.001 ↗
5. Hicks, L. & Dresselhaus, M. Effect of quantum-well structures on the thermoelectric figure of merit. Phys. Rev. B 47, 12727 (1993).10.1103/PhysRevB.47.12727 ↗
6. Hicks, L. D., Harman, T. C., Sun, X. & Dresselhaus, M. S. Experimental study of the effect of quantum-well structures on the thermoelectric figure of merit. Phys. Rev. B 53, 10493–10496 (1996).10.1103/PhysRevB.53.R10493 ↗
7. Minnich, A. J., Dresselhaus, M. S., Ren, Z. F. & Chen, G. Bulk nanostructured thermoelectric materials: current research and future prospects. Energy Environ. Sci. 2, 466–479 (2009).10.1039/b822664b ↗
8. Heremans, J. P., Dresselhaus, M. S., Bell, L. E. & Morelli, D. T. When thermoelectrics reached the nanoscale. Nat. Nanotechnol. 8, 471–473 (2013).10.1038/nnano.2013.129 ↗
9. Slack, G. A. in CRC Handbook of Thermoelectrics (ed Rowe D. M. ) Ch. 9 (CRC Press, 1995).
10. Chen, Y. L. et al. Experimental realization of a three-dimensional topological insulator, Bi2Te3 . Science 325, 178–181 (2009).10.1126/science.1173034 ↗
11. May, A. F., Singh, D. J. & Snyder, G. J. Influence of band structure on the large thermoelectric performance of lanthanum telluride. Phys. Rev. B 79, 153101 (2009).10.1103/PhysRevB.79.153101 ↗
12. Madsen, G. K. H. & Singh, D. J. BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006).10.1016/j.cpc.2006.03.007 ↗
13. Pei, Y. Z., Wang, H. & Snyder, G. J. Band engineering of thermoelectric materials. Adv. Mater. 24, 6125–6135 (2012).10.1002/adma.201202919 ↗
14. Liu, W. et al. Convergence of conduction bands as a means of enhancing thermoelectric performance of n-Type Mg2Si1-xSnx solid solutions. Phys. Rev. Lett. 108, 166601 (2012).10.1103/PhysRevLett.108.166601 ↗
15. Bahk, J. H., Bian, Z. X. & Shakouri, A. Electron transport modeling and energy filtering for efficient thermoelectric Mg2Si1-xSnx solid solutions. Phys. Rev. B 89, 075204 (2014).10.1103/PhysRevB.89.075204 ↗
16. Chen, S. Y., Gong, X. G., Walsh, A. & Wei, S. H. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds. Phys. Rev. B 79, 165211 (2009).10.1103/PhysRevB.79.165211 ↗
17. Zhang, J. W. et al. High-performance pseudocubic thermoelectric materials from non-cubic chalcopyrite compounds. Adv. Mater. 26, 3848–3853 (2014).10.1002/adma.201400058 ↗
18. Zeier, W. G. et al. Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4. J. Mater. Chem. C 2, 10189–10194 (2014).10.1039/C4TC02218A ↗
19. Singh, D. J. Doping-dependent thermopower of PbTe from Boltzmann transport calculations. Phys. Rev. B 81, 195217 (2010).10.1103/PhysRevB.81.195217 ↗
20. Chen, X., Parker, D. & Singh, D. J. Importance of non-parabolic band effects in the thermoelectric properties of semiconductors. Sci. Rep. 3, 3168 (2013).10.1038/srep03168 ↗
21. Tauber, R. N., Machonis, A. A. & Cadoff, I. B. Thermal and optical energy gaps in PbTe. J. Appl. Phys. 37, 4855 (1966).10.1063/1.1708150 ↗
22. Pei, Y. Z. et al. Convergence of electronic bands for high performance bulk thermoelectrics. Nature 473, 66–69 (2011).10.1038/nature09996 ↗
23. Zhu, H., Sun, W. H., Armiento, R., Lazic, P. & Ceder, G. Band structure engineering through orbital interaction for enhanced thermoelectric power factor. Appl. Phys. Lett. 104, 082107 (2014).10.1063/1.4866861 ↗
24. Skelton, J. M., Parker, S. C., Togo, A., Tanaka, I. & Walsh, A. Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles. Phys. Rev. B 89, 205203 (2014).10.1103/PhysRevB.89.205203 ↗
25. Kim, H. & Kaviany, M. Effect of thermal disorder on high figure of merit in PbTe. Phys. Rev. B 86, 045213 (2012).10.1103/PhysRevB.86.045213 ↗
26. Gibbs, Z. M. et al. Temperature dependent band gap in PbX (X=S, Se, Te). Appl. Phys. Lett. 103, 262109 (2013).10.1063/1.4858195 ↗
27. Wu, D. et al. Origin of the high performance in GeTe-based thermoelectric materials upon Bi2Te3 doping. J. Am. Chem. Soc. 136, 11412–11419 (2014).10.1021/ja504896a ↗
28. Pei, Y. Z., Wang, H., Gibbs, Z. M., LaLonde, A. D. & Snyder, G. J. Thermopower enhancement in Pb1-xMnxTe alloys and its effect on thermoelectric efficiency. NPG Asia Mater. 4, e28 (2012).10.1038/am.2012.52 ↗
29. Zhao, L. D. et al. All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance. Energy Environ. Sci. 6, 3346–3355 (2013).10.1039/c3ee42187b ↗
30. Zhao, L. D., Dravid, V. P. & Kanatzidis, M. G. The panoscopic approach to high performance thermoelectrics. Energy Environ. Sci. 7, 251–268 (2014).10.1039/C3EE43099E ↗
31. Zhao, L. D. et al. High thermoelectric performance via hierarchical compositionally alloyed nanostructures. J. Am. Chem. Soc. 135, 7364–7370 (2013).10.1021/ja403134b ↗
32. Banik, A., Shenoy, U. S., Anand, S., Waghmare, U. V. & Biswas, K. Mg alloying in SnTe facilitates valence band convergence and optimizes thermoelectric properties. Chem. Mater. 27, 581–587 (2015).10.1021/cm504112m ↗
33. Lusakowski, A., Boguslawski, P. & Radzynski, T. Calculated electronic structure of Pb1-xMnxTe (0<=x<11%): The role of L and Sigma valence band maxima. Phys. Rev. B 83, 115206 (2011).10.1103/PhysRevB.83.115206 ↗
34. Tan, X. J., Shao, H. Z., Hu, T. Q., Liu, G. Q. & Ren, S. F. Theoretical understanding on band engineering of Mn-doped lead chalcogenides PbX (X=Te, Se, S). J. Phys. Condens. Matter 27, 095501 (2015).10.1088/0953-8984/27/9/095501 ↗
35. Heremans, J. P., Wiendlocha, B. & Chamoire, A. M. Resonant levels in bulk thermoelectric semiconductors. Energy Environ. Sci 5, 5510–5530 (2012).10.1039/C1EE02612G ↗
36. Wiendlocha, B. Fermi surface and electron dispersion of PbTe doped with resonant Tl impurity from KKR-CPA calculations. Phys. Rev. B 88, 205205 (2013).10.1103/PhysRevB.88.205205 ↗
37. Tan, G. J. et al. Codoping in SnTe: enhancement of thermoelectric performance through synergy of resonance levels and band convergence. J. Am. Chem. Soc. 137, 5100–5112 (2015).10.1021/jacs.5b00837 ↗
38. Heremans, J. P. et al. Enhancement of thermoelectric efficiency in PbTe by distortion of the electronic density of states. Science 321, 554–557 (2008).10.1126/science.1159725 ↗
39. Xiong, K. et al. Behaviour of group IIIA impurities in PbTe: implications to improve thermoelectric efficiency. J. Phys. D Appl. Phys. 43, 405403 (2010).10.1088/0022-3727/43/40/405403 ↗
40. Jaworski, C. M., Kulbachinskii, V. & Heremans, J. P. Resonant level formed by tin in Bi2Te3 and the enhancement of room-temperature thermoelectric power. Phys. Rev. B 80, 233201 (2009).10.1103/PhysRevB.80.233201 ↗
41. Lan, J. L. et al. Enhanced Thermoelectric Properties of Pb-doped BiCuSeO Ceramics. Adv. Mater. 25, 5086–5090 (2013).10.1002/adma.201301675 ↗
42. Cui, J. L., Li, Y. P., Du, Z. L., Meng, Q. S. & Zhou, H. Promising defect thermoelectric semiconductors Cu1-xGaSbxTe2 (x=0-0.1) with the chalcopyrite structure. J. Mater. Chem. A 1, 677–683 (2013).10.1039/C2TA00157H ↗
43. Qiu, P. F., Yang, J., Huang, X. Y., Chen, X. H. & Chen, L. D. Effect of antisite defects on band structure and thermoelectric performance of ZrNiSn half-Heusler alloys. Appl. Phys. Lett. 96, 152105 (2010).10.1063/1.3396981 ↗
44. Wu, L. et al. Two-dimensional thermoelectrics with Rashba spin-split bands in bulk BiTeI. Phys. Rev. B 90, 202115 (2014).
45. Putley, E. H. The Hall Effect And Related Phenomena (Butterworths, 1960).
46. Yang, J. et al. Power factor enhancement in light valence band p-type skutterudites. Appl. Phys. Lett. 101, 022101 (2012).10.1063/1.4733663 ↗
47. Fu, C. G., Zhu, T. J., Liu, Y. T., Xie, H. H. & Zhao, X. B. Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT>1. Energy Environ. Sci. 8, 216–220 (2015).10.1039/C4EE03042G ↗
48. Pei, Y. Z., LaLonde, A. D., Wang, H. & Snyder, G. J. Low effective mass leading to high thermoelectric performance. Energy Environ. Sci. 5, 7963–7969 (2012).10.1039/c2ee21536e ↗
49. Lee, D. S. et al. Density of state effective mass and related charge transport properties in K-doped BiCuOSe. Appl. Phys. Lett. 103, 232110 (2013).10.1063/1.4837475 ↗
50. Dyck, J. S. et al. Thermoelectric properties of the n-type filled skutterudite Ba0.3Co4Sb12 doped with Ni. J. Appl. Phys. 91, 3698–3705 (2002).10.1063/1.1450036 ↗
51. Dyck, J. S., Chen, W., Yang, J. H., Meisner, G. P. & Uher, C. Effect of Ni on the transport and magnetic properties of Co1-xNixSb3. Phys. Rev. B 65, 115204 (2002).10.1103/PhysRevB.65.115204 ↗
52. Li, X. Y. et al. Thermoelectric properties of Te-doped CoSb3 by spark plasma sintering. J. Appl. Phys. 98, 083702 (2005).10.1063/1.2067704 ↗
53. Wang, S. et al. On intensifying carrier impurity scattering to enhance thermoelectric performance in Cr-doped CeyCo4Sb12. Adv. Funct. Mater. 25, 6660–6670 (2015).10.1002/adfm.201502782 ↗
54. Shi, X. et al. On the design of high-efficiency thermoelectric clathrates through a systematic cross-substitution of framework elements. Adv. Funct. Mater. 20, 755–763 (2010).10.1002/adfm.200901817 ↗
55. Suh, J. et al. Simultaneous enhancement of electrical conductivity and thermopower of Bi2Te3 by multifunctionality of native defects. Adv. Mater. 27, 3681–3686 (2015).10.1002/adma.201501350 ↗
56. Faleev, S. V. & Leonard, F. Theory of enhancement of thermoelectric properties of materials with nanoinclusions. Phys. Rev. B 77, 214304 (2008).10.1103/PhysRevB.77.214304 ↗
57. Martin, J., Wang, L., Chen, L. & Nolas, G. S. Enhanced Seebeck coefficient through energy-barrier scattering in PbTe nanocomposites. Phys. Rev. B 79, 115311 (2009).10.1103/PhysRevB.79.115311 ↗
58. Zeng, G. H. et al. Cross-plane Seebeck coefficient of ErAs: InGaAs/InGaAlAs superlattices. J. Appl. Phys. 101, 034502 (2007).10.1063/1.2433751 ↗
59. Shakouri, A. Recent developments in semiconductor thermoelectric physics and materials. Annu. Rev. Mater. Res. 41, 399–431 (2011).10.1146/annurev-matsci-062910-100445 ↗
60. Makongo, J. P. A. et al. Simultaneous large enhancements in thermopower and electrical conductivity of bulk nanostructured half-heusler alloys. J. Am. Chem. Soc. 133, 18843–18852 (2011).10.1021/ja206491j ↗
61. Liu, Y. et al. Large enhancements of thermopower and carrier mobility in quantum dot engineered bulk semiconductors. J. Am. Chem. Soc. 135, 7486–7495 (2013).10.1021/ja311059m ↗
62. Yu, B. et al. Enhancement of thermoelectric properties by modulation-doping in silicon germanium alloy nanocomposites. Nano Lett. 12, 2077–2082 (2012).10.1021/nl3003045 ↗
63. Xu, Y., Gan, Z. X. & Zhang, S. C. Enhanced thermoelectric performance and anomalous Seebeck effects in topological insulators. Phys. Rev. Lett. 112, 226801 (2014).10.1103/PhysRevLett.112.226801 ↗
64. Shi, H., Parker, D., Du, M.-H. & Singh, D. J. Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles. Phys. Rev. Appl. 3, 014004 (2015).10.1103/PhysRevApplied.3.014004 ↗
65. Sofo, J. O. & Mahan, G. D. Electronic structure of CoSb3: a narrow-band-gap semiconductor. Phys. Rev. B 58, 15620–15623 (1998).10.1103/PhysRevB.58.15620 ↗
66. Mei, Z. G., Yang, J., Pei, Y. Z., Zhang, W. & Chen, L. D. Alkali-metal-filled CoSb3 skutterudites as thermoelectric materials: theoretical study. Phys. Rev. B 77, 045202 (2008).
67. Yang, J., Xi, L., Zhang, W., Chen, L. D. & Yang, J. Electrical transport properties of filled CoSb3 skutterudites: a theoretical study. J. Electron. Mater. 38, 1397–1401 (2009).10.1007/s11664-009-0703-9 ↗
68. Bai, S. Q. et al. Enhanced thermoelectric performance of dual-element-filled skutterudites BaxCeyCo4Sb12. Acta Mater. 57, 3135–3139 (2009).10.1016/j.actamat.2009.03.018 ↗
69. Shi, X. et al. Multiple-filled skutterudites: high thermoelectric figure of merit through separately optimizing electrical and thermal transports. J. Am. Chem. Soc. 133, 7837–7846 (2011).10.1021/ja111199y ↗
70. Yang, J. et al. Trends in electrical transport of p-type skutterudites RFe4Sb12 (R=Na, K, Ca, Sr, Ba, La, Ce, Pr, Yb) from first-principles calculations and Boltzmann transport theory. Phys. Rev. B 84, 235205 (2011).10.1103/PhysRevB.84.235205 ↗
71. Xi, L. et al. Chemical bonding, conductive network, and thermoelectric performance of the ternary semiconductors Cu2SnX3 (X=Se, S) from first principles. Phys. Rev. B 86, 155201 (2012).10.1103/PhysRevB.86.155201 ↗
72. Shi, X., Xi, L., Fan, J., Zhang, W. & Chen, L. Cu-Se bond network and thermoelectric compounds with complex diamondlike structure. Chem. Mater. 22, 6029–6031 (2010).10.1021/cm101589c ↗
73. Li, W. et al. Cu2HgSnSe4 nanoparticles: synthesis and thermoelectric properties. CrystEngComm 15, 8966–8971 (2013).10.1039/c3ce41583j ↗
74. Wang, B. et al. Heterovalent Substitution to Enrich Electrical Conductivity in Cu2CdSn1-xGaxSe4 Series for High Thermoelectric Performances. Sci. Rep. 5, 9365 (2015).10.1038/srep09365 ↗
75. Aydemir, U. et al. Thermoelectric enhancement in BaGa2Sb2 by Zn doping. Chem. Mater. 27, 1622–1630 (2015).10.1021/cm5042937 ↗
76. He, H., Stearrett, R., Nowak, E. R. & Bobev, S. BaGa2Pn2 (Pn=P, As): new semiconducting phosphides and arsenides with layered structures. Inorgan. Chem. 49, 7935–7940 (2010).10.1021/ic100940b ↗
77. Toberer, E. S., May, A. F., Melot, B. C., Flage-Larsen, E. & Snyder, G. J. Electronic structure and transport in thermoelectric compounds AZn(2)Sb(2) (A=Sr, Ca, Yb, Eu). Dalton Trans. 39, 1046–1054 (2010).10.1039/B914172C ↗
78. Wang, X.-J. et al. Synthesis and high thermoelectric efficiency of Zintl phase YbCd2-xZnxSb2. Appl. Phys. Lett. 94, 092106 (2009).10.1063/1.3040321 ↗
79. Tandon, N., Albrecht, J. D. & Ram-Mohan, L. R. Electron-phonon coupling and associated scattering rates in diamond. Diamond Relat. Mater. 56, 1–5 (2015).10.1016/j.diamond.2015.03.019 ↗
80. Liao, B., Zhou, J., Qiu, B., Dresselhaus, M. S. & Chen, G. Ab initio study of electron-phonon interaction in phosphorene. Phys. Rev. B 91, 235419 (2015).10.1103/PhysRevB.91.235419 ↗
81. Heremans, J. P., Thrush, C. M. & Morelli, D. T. Thermopower enhancement in lead telluride nanostructures. Phys. Rev. B 70, 115334 (2004).10.1103/PhysRevB.70.115334 ↗
82. Sun, P. J. et al. Large Seebeck effect by charge-mobility engineering. Nat. Commun. 6, 7475 (2015).10.1038/ncomms8475 ↗
83. Abeles, B. Thermal conductivity of germanium in the temperature range 300°-1080 °K. J. Phys. Chem. Solids 8, 340–343 (1959).10.1016/0022-3697(59)90357-9 ↗
84. Kettel, F. Die Wärmeleitfähigkeit von Germanium bei hohen temperaturen. J. Phys. Chem. Solids 10, 52–58 (1959).10.1016/0022-3697(59)90125-8 ↗
85. Wang, S. et al. Conductivity-limiting bipolar thermal conductivity in semiconductors. Sci. Rep. 5, 10136 (2015).10.1038/srep10136 ↗
86. Ziman, J. M. Electrons and Phonons; The Theory of Transport Phenomena in Solids (Clarendon Press, 1960).
87. Yang, J. in Thermal Conductivity: Theory, Properties and Applications, ed Tritt T. M. Ch. 1.1, 1–20 (Kluwer Academic/Plenum Publishers, 2004).
88. Toberer, E. S., Zevalkink, A. & Snyder, G. J. Phonon engineering through crystal chemistry. J. Mater. Chem. 21, 15843–15852 (2011).10.1039/c1jm11754h ↗
89. Nolas, G. S., Sharp, J. & Goldsmid, H. J. Thermoelectrics: Basic Principles and New Materials Developments (Springer, 2001).10.1007/978-3-662-04569-5 ↗
90. Hu, L. P., Zhu, T. J., Liu, X. H. & Zhao, X. B. Point defect engineering of high-performance bismuth-telluride-based thermoelectric materials. Adv. Funct. Mater. 24, 5211–5218 (2014).10.1002/adfm.201400474 ↗
91. Petersen, A., Bhattacharya, S., Tritt, T. M. & Poon, S. J. Critical analysis of lattice thermal conductivity of half-Heusler alloys using variations of Callaway model. J. Appl. Phys. 117, 035706 (2015).10.1063/1.4906225 ↗
92. Yang, J., Meisner, G. P. & Chen, L. Strain field fluctuation effects on lattice thermal conductivity of ZrNiSn-based thermoelectric compounds. Appl. Phys. Lett. 85, 1140–1142 (2004).10.1063/1.1783022 ↗
93. Yan, X. et al. Stronger phonon scattering by larger differences in atomic mass and size in p-type half-Heuslers Hf1-xTixCoSb0.8Sn0.2. Energy Environ. Sci. 5, 7543–7548 (2012).10.1039/c2ee21554c ↗
94. Wang, H., LaLonde, A. D., Pei, Y. Z. & Snyder, G. J. The criteria for beneficial disorder in thermoelectric solid solutions. Adv. Funct. Mater. 23, 1586–1596 (2013).10.1002/adfm.201201576 ↗
95. Wang, H., Wang, J. L., Cao, X. L. & Snyder, G. J. Thermoelectric alloys between PbSe and PbS with effective thermal conductivity reduction and high figure of merit. J. Mater. Chem. A 2, 3169–3174 (2014).10.1039/c3ta14929c ↗
96. Morelli, D. T., Slack, G. A. in High Thermal Conductivity Materials (eds Shindé S. L. & Goela J. S. ) Ch. 2, 37–68 (Springer, 2006).10.1007/0-387-25100-6_2 ↗
97. Lindsay, L., Broido, D. A. & Reinecke, T. L. Ab initio thermal transport in compound semiconductors. Phys. Rev. B 87, 165201 (2013).10.1103/PhysRevB.87.165201 ↗
98. An, J. M., Subedi, A. & Singh, D. J. Ab initio phonon dispersions for PbTe. Solid State Commun. 148, 417–419 (2008).10.1016/j.ssc.2008.09.027 ↗
99. Zhang, Y., Ke, X. Z., Chen, C. F., Yang, J. & Kent, P. R. C. Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study. Phys. Rev. B 80, 024304 (2009).10.1103/PhysRevB.80.024304 ↗
100. Zhang, Y., Ke, X., Kent, P. R. C., Yang, J. & Chen, C. Anomalous lattice dynamics near the ferroelectric instability in PbTe. Phys. Rev. Lett. 107, 175503 (2011).10.1103/PhysRevLett.107.175503 ↗