Hostname: page-component-5db6c4db9b-qvlvc Total loading time: 0 Render date: 2023-03-24T04:48:31.113Z Has data issue: true Feature Flags: { "useRatesEcommerce": false } hasContentIssue true
  • English

Electronic Structure of AgPbmSbTem+2 Compounds – Implications on Thermoelectric Properties

Published online by Cambridge University Press:  01 February 2011

Khang Hoang ,
S. D. Mahanti ,
J. Androulakis  and
M. G. Kanatzidis
Khang Hoang
Affiliation:
hoang@pa.msu.edu, Michigan State University, Department of Physics and Astronomy, East Lansing, MI, 48824-2320, United States, 517 355 9200 x2348
S. D. Mahanti*
Affiliation:
mahanti@pa.msu.edu, Michigan State University, Department of Physics and Astronomy, United States
J. Androulakis
Affiliation:
androula@chemistry.msu.edu, Michigan State University, Department of Chemistry, United States
M. G. Kanatzidis
Affiliation:
kanatzidis@chemistry.msu.edu, Michigan State University, Department of Chemistry, United States
*
* Corresponding author. Electronic mail: mahanti@pa.msu.edu
Get access

Abstract

Novel quaternary compounds AgPbmSbTem+2 (LAST-m) with different m values have been synthesized recently and some of these compounds show promising thermoelectric properties at high temperatures. The two end members of the series, PbTe (m=∞) and AgSbTe2 (m=0), are also known to be good thermoelectrics. In this paper, we discuss the results of ab initio electronic structure calculations for these two end members and for LAST-2 and LAST-14 to see how the electronic structure near the chemical potential μ evolves with m. Whereas PbTe and LAST-14 are narrow band gap semiconductors, the other two compounds show pseudo-gap structure. Even in the absence of a true gap, the rapidly varying density of states (DOS) near μ may be conducive to large Seebeck coefficient in LAST-2 and AgSbTe2.

Keywords

electronic structurethermoelectricitysemiconducting
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 886: Symposium F – Materials and Technologies fore Direct Thermal-to-Electric Energy Conversion , 2005 , 0886-F05-06
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Mahan, G. D. and Sofo, J. O., Proc. Natl. Acad. Sci. USA 93, 7436 (1996).CrossRefGoogle Scholar
2. Bilc, D., Mahanti, S. D., Hsu, K. F., Quarez, E., Pcionek, R., and Kanatzidis, M. G., Phys. Rev. Lett. 93, 146403 (2004).CrossRefGoogle Scholar
3. Hsu, K.-F., Loo, S., Guo, F., Chen, W., Dyck, J. S., Uher, C., Hogan, T., Polychroniadis, E. K., and Kanatzidis, M. G., Science 303, 818 (2004).CrossRefGoogle Scholar
4. Gelbstein, Y., Dashevsky, Z., and Dariel, M. P., Physica B 363, 196 (2005).CrossRefGoogle Scholar
5. Ayral-Marin, R. M., Brun, G., Maurin, M., and Tedenac, J. C., Eur. J. Solid State Inorg. Chem. 27, 747 (1990).Google Scholar
6. Lin, H., Božin, E. S., Billinge, S. J. L., Quarez, E., and Kanatzidis, M. G., Phys. Rev. B 72, 174113 (2005).CrossRefGoogle Scholar
7. Geller, S. and Wernick, J. H., Acta Cryst. 12, 46 (1959).CrossRefGoogle Scholar
8. Quarez, E., Hsu, K.-F., Pcionek, R., Frangis, N., Polychroniadis, E. K., and Kanatzidis, M. G., J. Am. Chem. Soc. 127, 9177 (2005).CrossRefGoogle Scholar
9. Hoang, K., Desai, K. and Mahanti, S. D., Phys. Rev. B 72, 064102 (2005).CrossRefGoogle Scholar
10. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., and Fiolhais, C., Phys. Rev. B 46, 6671 (1992);CrossRefGoogle Scholar
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., and Fiolhais, C., Phys. Rev. B 48, 4978 (1993).CrossRefGoogle Scholar
11. Blöchl, P. E., Phys. Rev. B 50, 17953 (1994).CrossRefGoogle Scholar
12. Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993);CrossRefGoogle Scholar
Kresse, G. and Hafner, J., Phys. Rev. B 49, 14251 (1994);CrossRefGoogle Scholar
Kresse, G. and Furthmüller, J., Phys. Rev. B 54, 11169 (1996); Comput. Mat. Sci. 6, 15 (1996).CrossRefGoogle Scholar
13. Phani, M. K., Lebowitz, J. L., and Kalos, M. H., Phys. Rev. B 21, 4027 (1980).CrossRefGoogle Scholar
14. Madelung, O., Weiss, H., and Schultz, M. (Eds.), Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, New Series, Vol. 17, Pt. a (SpringerVerlag, Berlin, 1982).Google Scholar
15. Ayral-Marin et al. [5] found that AgSbTe2 shows semiconducting behaviour in its optical response. However, the electrical conductivity is very high, which is anomalous, showing that AgSbTe2 is not a normal semiconductor.Google Scholar