Theoretical investigation on the electronic and thermoelectric properties of RuSb2Te compound

Regular Article

Abstract

The skutterudites are an excellent candidate for thermoelectric materials used in mechanic free heat pump and electric generator. Using the ab initio density functional theory we have calculated the electronic band structure and thermoelectric properties of skutterudite RuSb2Te. RuSb2Te compound belongs to an indirect band gap semiconductor. The density of states has a sharp upturn at the conduction band edge and is very low at the valence band top. This feature suggests that Seebeck coefficient is larger for n doped than for p doped RuSb2Te compound. The calculated Seebeck coefficient confirms this trend. It is in a qualitative agreement with the experiments if the temperature is not too high.

Keywords

Solid State and Materials 

References

  1. 1.
    G.J. Snyder, E.S. Toberer, Nat. Mater. 7, 105 (2008)CrossRefADSGoogle Scholar
  2. 2.
    G.A. Slack, Solid State Phys. 34, 1 (1979)Google Scholar
  3. 3.
    P.S. Riseborough, Adv. Phys. 49, 257 (2000)CrossRefADSGoogle Scholar
  4. 4.
    V. Jaccarina, G.K. Wertheim, J.H. Wernick, L.R. Walker, S. Arajs, Phys. Rev. 160, 476 (1967)CrossRefADSGoogle Scholar
  5. 5.
    J.K. Freericks, D.O. Demchenko, A.V. Joura, V. Zlatic, Phys. Rev. B 68, 195120 (2003)CrossRefADSGoogle Scholar
  6. 6.
    J.P. Heremans, V. Jovovic, E.S. Toberer, A. Saramat, K. Kurosaki, A. Charoenphakdee, S. Yamanaka, G.J. Snyder, Science 321, 554 (2008)CrossRefADSGoogle Scholar
  7. 7.
    L.D. Dudkin, N.K. Abrikosov, Soviet Phys. Solid State 3, 126 (1956)Google Scholar
  8. 8.
    T. Caillat, A. Borshchevsky, J.-P. Fleurial, J. Appl. Phys. 80, 4442 (1996)CrossRefADSGoogle Scholar
  9. 9.
    J.O. Sofo, G.D. Mahan, Phys. Rev. B 58, 15620 (1998)CrossRefADSGoogle Scholar
  10. 10.
    P. Vaqueiro, G.G. Sobany, A.V. Powell, K.S. Knight, J. Solid State Chem. 179, 2047 (2006)CrossRefADSGoogle Scholar
  11. 11.
    P. Vaqueiro, G.G. Sobany, A.V. Powel, Dalton Trans. 39, 1020 (2010)CrossRefGoogle Scholar
  12. 12.
    F. Laufek, J. Návrátil, Powder Diffr. 26, 331 (2011)CrossRefADSGoogle Scholar
  13. 13.
    J.P. Fleurial, T. Caillat, A. Borshchevsky, Proceedings of the 16th International Conference on Thermoelectrics, Dresden, Germany, 1997, pp. 1–11Google Scholar
  14. 14.
    J.P. Fleurial, Thermoelectric Materials Development, Jet Propulsion Lab report 25 (1998)Google Scholar
  15. 15.
    P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universitat Wien, Austria, 2001), ISBN 3-9501031-1-2Google Scholar
  16. 16.
    D. Kasinathan, A. Ormeci, K. Koch, U. Burkhardt, W. Schnelle, A. Leithe-Jasper, H. Rosner, New J. Phys. 11, 025023 (2009)CrossRefADSGoogle Scholar
  17. 17.
    M. Schmitt, J. Malek, S.-L. Drechsler, H. Rosner, Phys. Rev. B 80, 205111 (2009)CrossRefADSGoogle Scholar
  18. 18.
    G. Madsen, D. Singh, Comput. Phys. Commun. 175, 67 (2006)CrossRefMATHADSGoogle Scholar
  19. 19.
    M. Lundstrom, Fundamentals of Carrier transport, 2nd edn. (Cambridge University Press, Cambridge, 2000)Google Scholar
  20. 20.
    J. Návrátil, T. Plecháček, Č. Drašar, F. Laufek, J. Electron. Mater. 42, 1864 (2013)CrossRefGoogle Scholar
  21. 21.
    T.J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J.V. Badding, J.O. Sofo, Phys. Rev. B 68, 125210 (2003)CrossRefADSGoogle Scholar
  22. 22.
    G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh, Phys. Rev. B 68, 125212 (2003)CrossRefADSGoogle Scholar
  23. 23.
    T. Thonhauser, T.J. Scheidemantel, J.O. Sofo, Appl. Phys. Lett. 85, 558 (2004)CrossRefADSGoogle Scholar
  24. 24.
    X. Gao, K. Uehara, D.D. Klug, S. Patchkovskii, J.S. Tse, T.M. Tritt, Phys. Rev. B 72, 125202 (2005)CrossRefADSGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.Department of PhysicsNanjing University of Aeronautics and AstronauticsNanjingP.R. China
  2. 2.National Laboratory of Solid State Microstructures and Department of PhysicsNanjing UniversityNanjingP.R. China

Personalised recommendations