Electronic structure of complex bismuth chalcogenides and other narrow-gap thermoelectric materials

S. D. Mahanti, P. Larson, Duck Young Chung, S. Sportouch, Mercouri G Kanatzidis

Research output: Chapter in Book/Report/Conference proceedingChapter

9 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Pages23-36
Number of pages14
Volume545
Publication statusPublished - 1999
EventProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA
Duration: Nov 30 1998Dec 3 1998

Other

OtherProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998'
CityBoston, MA, USA
Period11/30/9812/3/98

Fingerprint

Chalcogenides
Bismuth
Valence bands
Conduction bands
Electronic structure
Energy gap
Thermoelectric power
Band structure
Transport properties
Density functional theory
Crystal structure
Semiconductor materials
Derivatives
Electrons
Temperature

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Mahanti, S. D., Larson, P., Chung, D. Y., Sportouch, S., & Kanatzidis, M. G. (1999). Electronic structure of complex bismuth chalcogenides and other narrow-gap thermoelectric materials. In Materials Research Society Symposium - Proceedings (Vol. 545, pp. 23-36). Materials Research Society.

Electronic structure of complex bismuth chalcogenides and other narrow-gap thermoelectric materials. / Mahanti, S. D.; Larson, P.; Chung, Duck Young; Sportouch, S.; Kanatzidis, Mercouri G.

Materials Research Society Symposium - Proceedings. Vol. 545 Materials Research Society, 1999. p. 23-36.

Research output: Chapter in Book/Report/Conference proceedingChapter

Mahanti, SD, Larson, P, Chung, DY, Sportouch, S & Kanatzidis, MG 1999, Electronic structure of complex bismuth chalcogenides and other narrow-gap thermoelectric materials. in Materials Research Society Symposium - Proceedings. vol. 545, Materials Research Society, pp. 23-36, Proceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998', Boston, MA, USA, 11/30/98.
Mahanti SD, Larson P, Chung DY, Sportouch S, Kanatzidis MG. Electronic structure of complex bismuth chalcogenides and other narrow-gap thermoelectric materials. In Materials Research Society Symposium - Proceedings. Vol. 545. Materials Research Society. 1999. p. 23-36
Mahanti, S. D. ; Larson, P. ; Chung, Duck Young ; Sportouch, S. ; Kanatzidis, Mercouri G. / Electronic structure of complex bismuth chalcogenides and other narrow-gap thermoelectric materials. Materials Research Society Symposium - Proceedings. Vol. 545 Materials Research Society, 1999. pp. 23-36
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