Skip to main content Accessibility help
×
Home
Hostname: page-component-768dbb666b-t89mg Total loading time: 0.349 Render date: 2023-02-03T20:56:33.765Z Has data issue: true Feature Flags: { "useRatesEcommerce": false } hasContentIssue true

Electronic Structure of Complex Bismuth Chalcogenides and Other Narrow-Gap Thermoelectric Materials

Published online by Cambridge University Press:  10 February 2011

S. D. Mahanti
Affiliation:
Department of Physics and Astronomy
P. Larson
Affiliation:
Department of Physics and Astronomy
Duck-Young Chung
Affiliation:
Department of Chemistry, and Center for Fundamental Materials Research, Michigan State University, East Lansing, MI 48824
S. Sportouch
Affiliation:
Department of Chemistry, and Center for Fundamental Materials Research, Michigan State University, East Lansing, MI 48824
M. G. Kanatzidis
Affiliation:
Department of Chemistry, and Center for Fundamental Materials Research, Michigan State University, East Lansing, MI 48824
Get access

Abstract

There is considerable current effort to discover new thermoelectric materials with a high figure of merit Z. Some of these new materials are narrow-gap semiconductors with rather complex crystal structures. In this paper we discuss the results of electronic structure calculations in two classes of such systems. The first class consists of BaBiTe3, a structural and chemical derivative of the well-studied Bi2Te3. Similarities and differences in the band structures of these two systems are discussed. The second class consists of half-Heusler or “stuffed”-NaCl compounds MNiX, where M is Y, La, Lu, Yb, and X is a pnictogen; As, Sb, Bi. To understand the physical reason behind the energy gap formation, we compare the electronic structure of YNiSb with that of an isoelectronic system ZrNiSn, another isostructural compound of thermoelectric interest. These calculations were carried out within density functional theory (in generalized gradient approximation) using self-consistent full-potential LAPW method. Energy gaps and effective masses associated with the conduction band minimum and valence band maximum have been calculated and these quantities have been used to estimate transport properties. Large room temperature thermopower values in Bi2Te3 and BaBiTe3 can be understood in terms of multiple conduction and valence band extrema whereas similar large values in ZrNiSn and other half-Heusler compounds can be ascribed to large electron and hole effective mass.

Type
Research Article
Copyright
Copyright © Materials Research Society 1999

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

1. Vining, C. B., Mat. Res. Symp. Proc. Vol.478, 3 (1997), see Figure 4.CrossRefGoogle Scholar
2. Singh, D., Plane waves, pseudopotentials and the LAPW method, Kluwer Academic,, 1994.CrossRefGoogle Scholar
3. Skriver, H. L., The LMTO Method, Springer, New York, 1983.Google Scholar
4. Chung, D. Y., Jobic, S., Hogan, T., Kannewurf, C. R., Brec, R., Rouxel, J., and Kanatzidis, M. G., Jour. Am. Chem. Soc. 119, 2505, (1997).CrossRefGoogle Scholar
5. Z = S 2σ/[κ latt + κ el S 2 σ/κ latt , when κ latt >> κ el >+κ+el>Google Scholar
6. Karla, I., Pierre, J., and Skolozdra, R. V., Jour. of Alloys and Compounds 265, 42 (1998); S. K. Dhar et. al., Phys. Rev. B 49, 641 (1994).Google Scholar
7. Larson, P., Mahanti, S. D., Sportouch, S., and Kanatzidis, M. G. (submitted to Physical Review)Google Scholar
8. Hohl, H., Ramirez, A. P., Fess, W. K., Thurner, Ch., Kloc, Ch., and Bucher, E., Mat. Res. Soc. Symp. Proceedings Vol.478, 109 (1997).CrossRefGoogle Scholar
9. Uher, C., Yang, J., Hu, S., Morelli, D. T.. and Meisner, G. P. (submitted to Phys. Rev. B).Google Scholar
10. Wycoff, R. W. G., Crystal Structure Vol 2 (Malabar, FL: Kreiger) and reference therein; J. R. Wiese and L. Muldawer, J. Phys. Chem. Solids 15, 13 (1960).Google Scholar
11. Scherrer, H. and Scherrer, S., CRC Handbook of Thermoelectrics, edited by Rowe, D. M. CRC Press (1995). pp 211 Google Scholar
12. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).Google Scholar
13. Perdew, J. P., Burke, and Ernzerhof, Phys. Rev. Letters 77, 3865 (1996).CrossRefGoogle Scholar
14. Blaha, P., Schwarz, K., and Luitz, J., WIEN97, Vienna University of Technology 1997.Google Scholar
15. Pauling, L., J. Am. Chem. Soc., 69, 542 (1947).CrossRefGoogle Scholar
16. Koelling, D. D. and Harmon, B., J. Physics C: Sol. St. Phys. 10, 3107 (1977); P.Novak (1997) to be published.CrossRefGoogle Scholar
17. LDA calculations are known to underestimate enrage gaps in semiconductors.Google Scholar
18. Mishra, S. K., Satpathy, S., and Jepsen, O., J. Phys.: Condens. Matters 9, 461 (1997); G. A. Thomas, D. H. Rapkine, R. B. van Dover, L. F. Matheiss, W. A. Saunder, L. F. Schneemeyer, and J. V. Waszczak, Phys. Rev. B 46, 1553 (1992).Google Scholar
19. Larson, P. and Mahanti, S. D. (unpublished)Google Scholar
20. Gol'tsman, B. M., Kudinov, V. A., and Smirnov, I. A., Semiconductor Thermoelectric Materials Based on Bi2Te3 (Moscow: Nauka) (in Russian); Aliev, S. A., Ismailov, Sh. S., and Tagiev, I. G., Phys. Sol. State 37, 1573 (1995).Google Scholar
21. Hasegawa, A., Jour. Phys. C: Solid State Physics 13, 6147 (1980).CrossRefGoogle Scholar
22. Ogut, S. and Rabe, K. M., Phys. Rev. B 51, 10443 (1995).CrossRefGoogle Scholar
23. Sportouch, S., Larson, P., Mahanti, S. D., Brazis, P., Kannewurf, C. R., Bastea, M., Uher, C., Kanatzidis, M. G. (this volume)Google Scholar

Save article to Kindle

To save this article to your Kindle, first ensure coreplatform@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about saving to your Kindle.

Note you can select to save to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be saved to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

Electronic Structure of Complex Bismuth Chalcogenides and Other Narrow-Gap Thermoelectric Materials
Available formats
×

Save article to Dropbox

To save this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you used this feature, you will be asked to authorise Cambridge Core to connect with your Dropbox account. Find out more about saving content to Dropbox.

Electronic Structure of Complex Bismuth Chalcogenides and Other Narrow-Gap Thermoelectric Materials
Available formats
×

Save article to Google Drive

To save this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you used this feature, you will be asked to authorise Cambridge Core to connect with your Google Drive account. Find out more about saving content to Google Drive.

Electronic Structure of Complex Bismuth Chalcogenides and Other Narrow-Gap Thermoelectric Materials
Available formats
×
×

Reply to: Submit a response

Please enter your response.

Your details

Please enter a valid email address.

Conflicting interests

Do you have any conflicting interests? *