Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems

S. D. Mahanti, P. Larson, Mercouri G Kanatzidis

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Using first principles electronic structure calculations based on the density functional theory, we discuss the reasons behind the formation of energy gaps in different classes of narrow-gap semiconductors which are either good or promising thermoelectrics. We find that in half-Heusler compounds such as ZrNiSn and YNiSb, the Ni atoms take active role in the gap formation, both through local symmetry breaking and hybridization. In Bi2Te3, the best known room temperature thermoelectric, the subtle gap structure is determined by both spin-orbit interaction and hybridization of Bi p and Te p bands. In other Bi chalcogenides and complex ternary systems containing Bi and Te, it appears that spin-orbit interaction does not play as important a role. We discuss possible reasons for this difference.

Original languageEnglish
Title of host publicationInternational Conference on Thermoelectrics, ICT, Proceedings
PublisherIEEE
Pages52-55
Number of pages4
Publication statusPublished - 1999
Event18th International Conference on Thermoelectrics (ICT'99) - Baltimore, MD, USA
Duration: Aug 29 1999Sep 2 1999

Other

Other18th International Conference on Thermoelectrics (ICT'99)
CityBaltimore, MD, USA
Period8/29/999/2/99

Fingerprint

Bismuth
Orbits
Physics
Chalcogenides
Ternary systems
Electronic structure
Density functional theory
Energy gap
Semiconductor materials
Atoms
Temperature

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Mahanti, S. D., Larson, P., & Kanatzidis, M. G. (1999). Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems. In International Conference on Thermoelectrics, ICT, Proceedings (pp. 52-55). IEEE.

Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems. / Mahanti, S. D.; Larson, P.; Kanatzidis, Mercouri G.

International Conference on Thermoelectrics, ICT, Proceedings. IEEE, 1999. p. 52-55.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Mahanti, SD, Larson, P & Kanatzidis, MG 1999, Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems. in International Conference on Thermoelectrics, ICT, Proceedings. IEEE, pp. 52-55, 18th International Conference on Thermoelectrics (ICT'99), Baltimore, MD, USA, 8/29/99.
Mahanti SD, Larson P, Kanatzidis MG. Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems. In International Conference on Thermoelectrics, ICT, Proceedings. IEEE. 1999. p. 52-55
Mahanti, S. D. ; Larson, P. ; Kanatzidis, Mercouri G. / Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems. International Conference on Thermoelectrics, ICT, Proceedings. IEEE, 1999. pp. 52-55
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