Electron and phonon transport in shandite-structured Ni3Sn2S2

Download

Preview

Text - Accepted Version
· Please see our End User Agreement before downloading. | Preview

Advice

Please see our End User Agreement.

It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing.

Tools

Lists

Aziz, A. G., Mangelis, P., Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262, Powell, A. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2016) Electron and phonon transport in shandite-structured Ni3Sn2S2. Physical Review B, 94 (16). pp. 2469-9950. ISSN 1098-0121 doi: 10.1103/PhysRevB.94.165131

Abstract/Summary

The shandite family of solids, with hexagonal structure and composition A3M 2X 2 (A = Ni, Co, Rh, Pd, M = Pb, In, Sn, Tl, X = S, Se), has attracted recent research attention due to promising applications as thermoelectric materials. Herein we discuss the electron and phonon transport properties of shandite-structured Ni3Sn2S2, based on a combination of density functional theory (DFT), Boltzmann transport theory, and experimental measurements. Ni3Sn2S2 exhibits a metallic and non-magnetic groundstate with Ni0 oxidation state and very low charge on Sn and S atoms. Seebeck coefficients obtained from theoretical calculations are in excellent agreement with those measured experimentally between 100 and 600 K. From the calculation of the ratio σ/τ between the electronic conductivity and relaxation time, and the experimental determination of electron conductivity, we extract the variation of the scattering rate (1/τ ) with temperature between 300 and 600 K, which turns out to be almost linear, thus implying that the dominant electron scattering mechanism in this temperature range is via phonons. The electronic thermal conductivity, which deviates only slightly from the Wiedemann-Franz law, provides the main contribution to thermal transport. The small lattice contribution to the thermal conductivity is calculated from the phonon structure and third-order force constants, and is only ∼2 Wm−1K −1 at 300 K (less than 10% of the total thermal conductivity), which is confirmed by experimental measurements. Overall, Ni3Sn2S2 is a poor thermoelectric material (ZT ∼ 0.01 at 300 K), principally due to the low absolute value of the Seebeck coefficient. However, the understanding of its transport properties will be useful for the rationalization of the thermoelectric behavior of other, more promising members of the shandite family.

Altmetric Badge

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/67195
Identification Number/DOI	10.1103/PhysRevB.94.165131
Refereed	Yes
Divisions	Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords	thermoelectric, Seebeck, thermal conductivity, electronic conductivity, band structure, phonons, heat capacity
Publisher	American Physical Society
Download/View statistics	View download statistics for this item

Download Statistics

Downloads

Downloads per month over past year

Related URLs

Deposit Details

Date Deposited:	13 Oct 2016 14:22	Date item deposited into CentAUR
Last Modified:	23 Mar 2025 02:31	Date item last modified

References

[1] T. Sakamoto, M. Wakeshima, and Y. Hinatsu, J. Phys. Condens. Matter 18, 4417 (2006). [2] R. Weihrich, A. C. St�uckl, M. Zabel, and W. Schnelle, Z. Anorg. Allg. Chem. 630, 1767 (2004). 9 [3] P. Vaqueiro and G. Sobany, Solid State Sci. 11, 513 (2009). [4] R. Weihrich and I. Anusca, Z. Anorg. Allg. Chem. 632, 1531 (2006). [5] J. Corps, P. Vaqueiro, and A. V. Powell, J. Mater. Chem. A 1, 6553 (2013). [6] J. Corps, P. Vaqueiro, A. Aziz, R. Grau-Crespo, W. Kockelmann, J.-C. Jumas, and A. V. Powell, Chem. Mater. 27, 3946 (2015). [7] P. G�utlich, K.-J. Range, C. Felser, C. Schultz- M�unzenberg, W. Tremel, D. Walcher, and M. Waldeck, Angew. Chem. Int. Edit. 38, 2381 (1999). [8] T. Kubodera, H. Okabe, Y. Kamihara, and M. Matoba, Physica B 378-380, 1142 (2006). [9] L. Wang, T. Chen, and C. Leighton, Phys. Rev. B 69, 094412 (2004). [10] T. Graf, G. H. Fecher, J. Barth, J. Winterlik, and C. Felser, Journal of Physics D: Applied Physics 42, 084003 (2009). [11] G. Kresse and J. Furthm�uller, Comp. Mater. Sci. 6, 15 (1996). [12] G. Kresse and J. Furthm�uller, Phys. Rev. B 54, 11169 (1996). [13] P. E. Bl�ochl, Phys. Rev. B 50, 17953 (1994). [14] G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). [15] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [16] R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990). [17] G. Henkelman, A. Arnaldsson, and H. J�onsson, Comput. Mater. Sci. 36, 254 (2006). [18] W. Tang, E. Sanville, and G. Henkelman, J. Phys- Condens. Mat. 21, 084204 (2009). [19] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave Lo- cal Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universitt Wien, Austria, 2001). [20] G. K. H. Madsen and D. J. Singh, Comput. Phys. Com- mun. 175, 67 (2006). [21] W. Li, J. Carrete, N. A. Katcho, and N. Mingo, Comput. Phys. Commun. 185, 1747 (2014). [22] W. Li, N. Mingo, L. Lindsay, D. A. Broido, D. A. Stewart, and N. A. Katcho, Phys. Rev. B 85, 195436 (2012). [23] A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008). [24] W. Li, L. Lindsay, D. A. Broido, D. A. Stewart, and N. Mingo, Phys. Rev. B 86, 174307 (2012). [25] A. Larson and R. Von Dreele, General Structure Anal- ysis System (GSAS) (Los Alamos National Laboratory Report LAUR 86-748, 2004). [26] K. J. Range, F. Rau, M. Zabel, and H. Paulus, Z. Kristal- logr. 212, 50 (1997). [27] P. Haas, F. Tran, and P. Blaha, Phys. Rev. B 79, 085104 (2009). [28] C. W. Bauschlicher Jr. and P. S. Bagus, J. Chem. Phys. 81, 5889 (1984). [29] R. G. McKinlay, N. M. S. Almeida, J. P. Coe, and M. J. Paterson, J. Phys. Chem. A 119, 10076 (2015). [30] W. Schnelle, A. Leithe-Jasper, H. Rosner, F. M. Schap- pacher, R. P�ottgen, F. Pielnhofer, and R. Weihrich, Phys. Rev. B 88, 144404 (2013). [31] C. V. Manzano, B. Abad, M. Mu~noz Rojo, Y. R. Koh, S. L. Hodson, A. M. Lopez Martinez, X. Xu, A. Shakouri, T. D. Sands, T. Borca-Tasciuc, and M. Martin-Gonzalez, Sci. Rep. 6, 19129 (2016). [32] B.-Z. Sun, Z. Ma, C. He, and K.Wu, Phys. Chem. Chem. Phys. 17, 29844 (2015). [33] R. M. Fernandes, E. Abrahams, and J. Schmalian, Phys. Rev. Lett. 107, 217002 (2011). [34] C. Wood, Rep. Prog. Phys. 51, 459 (1988). [35] H. J. Xiang and D. J. Singh, Phys. Rev. B 76, 195111 (2007). [36] L. Gravier, A. Fabian, A. Rudolf, A. Cachin, J.-E. We- growe, and J.-P. Ansermet, J. Magn. Magn. Mater. 271, 153 (2004). [37] J. Xiao, M. Long, X. Li, H. Xu, H. H, and Y. Gao, Sci. Rep. 4, 4327 (2014). [38] S. Ponc�e, E. Margine, C. Verdi, and F. Giustino, Com- put. Phys. Commun. (2016), preprint at http://arxiv. org/abs/1604.03525. [39] J. Singleton, Band Theory and Electronic Properties of Solids (Oxford University Press, 2001) pp. 122{125. [40] B. Y. Yavorsky, N. F. Hinsche, I. Mertig, and P. Zahn, Phys. Rev. B 84, 165208 (2011). [41] C. Kittel, Introduction to solid State Physics (Wiley, New Jersey, 2005). [42] K. E. Goodson, Science 315, 342 (2007). [43] A. Balandin and K. L. Wang, Phys. Rev. B 58, 1544 (1998). [44] Y. Suzuki and H. Nakamura, Phys. Chem. Chem. Phys. 17, 29647 (2015). [45] K. Kn��zek, Phys. Rev. B 91, 075125 (2015).

University Staff: Request a correction | Centaur Editors: Update this record

Search Google Scholar