Effect on thermoelectric and mechanical properties of interstitial void filling by Cu in ZrNiSn HH alloy
Source abstract
Abstract
ZrNiSn half-Heusler (HH) alloy has an interpenetrating face-centered-cubic crystal structure with four vacant positions in the unit cell that could accommodate foreign elements, playing an imperative role in the optimization of electronic transport by tuning the band structure and band gap, as well as reducing the phonon transport by interstitial point defect scattering. In the present study, filling the available voids at the 4d(¾, ¾, ¾) site in the HH unit cell of ZrNiSn with up to 4% Cu is realized. Excess Cu enhances the electronic transport by increasing the carrier density and also reduces the lattice thermal conductivity thus leading to a peakZTvalue of 0.81 at 775 K for the composition ZrNiCu0.02Sn. Further, the mechanical properties which are equally desirable for device fabrication also improved with Cu addition, confirming that this is an effective strategy to strengthen the mechanical properties of HH alloys.Graphical abstract
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Chalcogenide Semiconductor Thin Films · Intermetallics and Advanced Alloy Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (58)
Show source-provided references
1. R. He, G. Schierning, K. Nielsch, Thermoelectric devices: a review of devices, architectures, and contact optimization. Adv. Mater. Technol. 3(4), 1700256 (2018)10.1002/admt.201700256 ↗
2. J. Mao et al., Advances in thermoelectrics. Adv. Phys. 67(2), 69–147 (2018)10.1080/00018732.2018.1551715 ↗
3. L. You et al., Realization of higher thermoelectric performance by dynamic doping of copper in n-type PbTe. Energy Environ. Sci. 12(10), 3089–3098 (2019)10.1039/C9EE01137D ↗
4. T. Sekimoto et al., Thermoelectric properties of Sn-doped TiCoSb half-Heusler compounds. J. Alloy. Compd. 407(1–2), 326–329 (2006)10.1016/j.jallcom.2005.06.036 ↗
5. R. Kuentzler et al., Gap at the Fermi level and magnetism in RMSn ternary compounds (R = Ti, Zr, Hf and M= Fe Co, Ni). J. Magn. Magn. Mater. 104, 1976–1978 (1992)10.1016/0304-8853(92)91629-8 ↗
6. K. Xia et al., Half-Heusler thermoelectric materials. Appl. Phys. Lett. (2021). https://doi.org/10.1063/5.004355210.1063/5.0043552 ↗
7. J. Krez et al., Optimization of the carrier concentration in phase-separated half-Heusler compounds. J. Mater. Chem. A 2(33), 13513–13518 (2014)10.1039/C4TA03000A ↗
8. E. Rausch et al., Charge carrier concentration optimization of thermoelectric p-type half-Heusler compounds. APL Mater. (2015). https://doi.org/10.1063/1.491652610.1063/1.4916526 ↗
9. C. Bhandari, D.M. Rowe, Optimization of carrier concentration, in CRC handbook of thermoelectrics. (CRC Press, Boca Raton, 2018), pp.43–54
10. K.K. Johari et al., In situ evolution of secondary metallic phases in off-stoichiometric ZrNiSn for enhanced thermoelectric performance. ACS Appl. Mater. Interfaces 14(17), 19579–19593 (2022)10.1021/acsami.2c03065 ↗
11. N.S. Chauhan et al., Compositional tailoring for realizing high thermoelectric performance in hafnium-free n-type ZrNiSn half-heusler alloys. ACS Appl. Mater. Interfaces 11(51), 47830–47836 (2019)10.1021/acsami.9b12599 ↗
12. Y. Pei et al., Convergence of electronic bands for high performance bulk thermoelectrics. Nature 473(7345), 66–69 (2011)10.1038/nature09996 ↗
13. A.K. Verma et al., Realization of band convergence in p-Type TiCoSb half-Heusler alloys significantly enhances the thermoelectric performance. ACS Appl. Mater. Interfaces (2022). https://doi.org/10.1021/acsami.2c1672110.1021/acsami.2c16721 ↗
14. H.-S. Kim et al., High thermoelectric performance in (Bi0.25Sb0.75) 2Te3 due to band convergence and improved by carrier concentration control. Mater. Today 20(8), 452–459 (2017)10.1016/j.mattod.2017.02.007 ↗
15. S. Guo et al., Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry. J. Mater. Chem. A 10(6), 3051–3057 (2022)10.1039/D1TA09377K ↗
16. C. Fu et al., Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT> 1. Energy Environ. Sci. 8(1), 216–220 (2015)10.1039/C4EE03042G ↗
17. Y. Pei, H. Wang, G.J. Snyder, Band engineering of thermoelectric materials. Adv. Mater. 24(46), 6125–6135 (2012)10.1002/adma.201202919 ↗
18. A. Bahrami et al., Reduced lattice thermal conductivity for half-Heusler ZrNiSn through cryogenic mechanical alloying. Adv. Mater. 13(32), 38561–38568 (2021)
19. A. Ioffe, A. Ioffe, Thermal conductivity of semiconductor solid solutions. Soviet Physics-Solid State 2(5), 719–728 (1960)
20. J. Woolley, A. Briggs, Thermal conductivity of GaSb-InSb alloys. J. Phys. Chem. Solids 25(8), 895–899 (1964)10.1016/0022-3697(64)90103-9 ↗
21. J. Dismukes et al., Thermal and electrical properties of heavily doped Ge-Si alloys up to 1300 K. J. Appl. Phys. 35(10), 2899–2907 (1964)10.1063/1.1713126 ↗
22. J. Mao et al., Thermoelectric properties of n-type ZrNiPb-based half-Heuslers. Chem. Mater. 29(2), 867–872 (2017)10.1021/acs.chemmater.6b04898 ↗
23. R. He et al., Improved thermoelectric performance of n-type half-Heusler MCo1-xNixSb (M= Hf, Zr). Mater. Today Phys. 1, 24–30 (2017)10.1016/j.mtphys.2017.05.002 ↗
24. W. Li et al., Promoting SnTe as an eco-friendly solution for p-PbTe thermoelectric via band convergence and interstitial defects. Adv. Mater. 29(17), 1605887 (2017)10.1002/adma.201605887 ↗
25. C. Chang, L.-D. Zhao, Anharmoncity and low thermal conductivity in thermoelectrics. Mater. Today Phys. 4, 50–57 (2018)10.1016/j.mtphys.2018.02.005 ↗
26. S.I. Kim et al., Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics. Science 348(6230), 109–114 (2015)10.1126/science.aaa4166 ↗
27. Z. Chen et al., Vacancy-induced dislocations within grains for high-performance PbSe thermoelectrics. Nat. Commun. 8(1), 1–8 (2017)10.1038/s41467-016-0009-6 ↗
28. Z. Chen et al., Lattice dislocations enhancing thermoelectric PbTe in addition to band convergence. Adv. Mater. 29(23), 1606768 (2017)10.1002/adma.201606768 ↗
29. J. Mao et al., Phonon scattering by nanoscale twin boundaries. Nano Energy 32, 174–179 (2017)10.1016/j.nanoen.2016.12.026 ↗
30. C. Fu et al., Enhancing the figure of merit of heavy-band thermoelectric materials through hierarchical phonon scattering. Adv. Sci. 3(8), 1600035 (2016)10.1002/advs.201600035 ↗
31. D. Rowe, V. Shukla, N. Savvides, Phonon scattering at grain boundaries in heavily doped fine-grained silicon–germanium alloys. Nature 290(5809), 765–766 (1981)10.1038/290765a0 ↗
32. W. Kim, Strategies for engineering phonon transport in thermoelectrics. J. Mater. Chem. C 3(40), 10336–10348 (2015)10.1039/C5TC01670C ↗
33. H. Kim et al., Strategies for manipulating phonon transport in solids. ACS Nano 15(2), 2182–2196 (2021)10.1021/acsnano.0c10411 ↗
34. J. He et al., On the origin of increased phonon scattering in nanostructured PbTe based thermoelectric materials. J. Am. Chem. Soc. 132(25), 8669–8675 (2010)10.1021/ja1010948 ↗
35. W. Xie et al., Identifying the specific nanostructures responsible for the high thermoelectric performance of (Bi, Sb) 2Te3 nanocomposites. Nano Lett. 10(9), 3283–3289 (2010)10.1021/nl100804a ↗
36. L.-D. Zhao et al., High performance thermoelectrics from earth-abundant materials: enhanced figure of merit in PbS by second phase nanostructures. J. Am. Chem. Soc. 133(50), 20476–20487 (2011)10.1021/ja208658w ↗
37. L.-D. Zhao 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(11), 3346–3355 (2013)10.1039/c3ee42187b ↗
38. K. Biswas et al., High-performance bulk thermoelectrics with all-scale hierarchical architectures. Nature 489(7416), 414–418 (2012)10.1038/nature11439 ↗
39. L.-D. Zhao et al., High thermoelectric performance via hierarchical compositionally alloyed nanostructures. J. Am. Chem. Soc. 135(19), 7364–7370 (2013)10.1021/ja403134b ↗
40. C. Fu et al., Revealing the intrinsic electronic structure of 3D half-Heusler thermoelectric materials by angle-resolved photoemission spectroscopy. Adv. Sci. 7(1), 1902409 (2020)10.1002/advs.201902409 ↗
41. R. Yan et al., The role of interstitial Cu on thermoelectric properties of ZrNiSn half-Heusler compounds. Mater. Today Phys. 33, 101049 (2023)10.1016/j.mtphys.2023.101049 ↗
42. Z. Li et al., Nanogenerator-based self-powered sensors for wearable and implantable electronics. Research (2020). https://doi.org/10.34133/2020/871068610.34133/2020/8710686 ↗
43. S.A. Barczak et al., Grain-by-grain compositional variations and interstitial metals—a new route toward achieving high performance in half-Heusler thermoelectrics. ACS Appl. Mater. Interfaces 10(5), 4786–4793 (2018)10.1021/acsami.7b14525 ↗
44. V. Mote, Y. Purushotham, B. Dole, Williamson-Hall analysis in estimation of lattice strain in nanometer-sized ZnO particles. J. Theor. Appl. Phys. 6, 1–8 (2012)10.1186/2251-7235-6-6 ↗
45. Y. Kimura, T. Tanoguchi, T. Kita, Vacancy site occupation by Co and Ir in half-Heusler ZrNiSn and conversion of the thermoelectric properties from n-type to p-type. Acta Mater. 58(13), 4354–4361 (2010)10.1016/j.actamat.2010.04.028 ↗
46. N.S. Chauhan et al., Defect engineering for enhancement of thermoelectric performance of (Zr, Hf) NiSn-based n-type half-Heusler alloys. J. Phys. Chem. C 124(16), 8584–8593 (2020)10.1021/acs.jpcc.0c00681 ↗
47. A.F. May, G.J. Snyder, Introduction to modeling thermoelectric transport at high temperatures, in Materials, preparation, and characterization in thermoelectrics. (CRC Press, Boca Raton, 2017), pp.207–22410.1201/b11891-11 ↗
48. G.J. Snyder et al., Weighted mobility. Adv. Mater. 32(25), 2001537 (2020)10.1002/adma.202001537 ↗
49. H.-S. Kim et al., Characterization of Lorenz number with Seebeck coefficient measurement. APL Mater. (2015). https://doi.org/10.1063/1.490824410.1063/1.4908244 ↗
50. H.S. Kim et al., Relationship between thermoelectric figure of merit and energy conversion efficiency. Proc. Natl. Acad. Sci. 112(27), 8205–8210 (2015)10.1073/pnas.1510231112 ↗
51. H. Armstrong et al., Estimating energy conversion efficiency of thermoelectric materials: constant property versus average property models. J. Electron. Mater. 46, 6–13 (2017)10.1007/s11664-016-4890-x ↗
52. H.S. Kim, W. Liu, Z. Ren, The bridge between the materials and devices of thermoelectric power generators. Energy Environ. Sci. 10(1), 69–85 (2017)10.1039/C6EE02488B ↗
53. K.K. Johari et al., The charge carrier density modulation in off-stoichiometric ZrNiSn leads to enhanced thermoelectric performance. Ceram. Int. (2023). https://doi.org/10.1016/j.ceramint.2023.05.19010.1016/j.ceramint.2023.05.190 ↗
54. A. Moradkhani et al., Determination of fracture toughness using the area of micro-crack tracks left in brittle materials by Vickers indentation test. J. Adv. Ceram. 2, 87–102 (2013)10.1007/s40145-013-0047-z ↗
55. S. Bano et al. Investigation of micro-indentation hardness of Bi2Te3 based composite thermoelectric materials. in AIP Conference Proceedings. (AIP Publishing, 2020)10.1063/5.0001653 ↗
56. A. Schmitz et al., Current assisted sintering of PbTe—Effects on thermoelectric and mechanical properties. Mater. Res. Bull. 86, 159–166 (2017)10.1016/j.materresbull.2016.10.023 ↗
57. J. Rodríguez-Carvajal. An introduction to the program. Laboratoire Léon Brillouin, 2001
58. K. Momma, F. Izumi, VESTA: a three-dimensional visualization system for electronic and structural analysis. J. Appl. Crystallogr. 41(3), 653–658 (2008)10.1107/S0021889808012016 ↗