Te - Te bonding in copper tellurides

Seeyearl Seong, Thomas A. Albright, Xiang Zhang, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Tight binding calculations at the extended Hückel level have been used to study the bonding in NaCuTe, K2Cu5Te5, and CuTe. NaCuTe is predicted to be a semiconductor with the lowest band gap at Γ. The highest filled orbitals are tellurium centered, and the lowest unoccupied orbitals are derived from Cu s. K2Cu5Te5 is metallic; the holes at the Fermi level are Te py based (parallel to the a direction) and are delocalized equally over the three different Te sites. The reduction of K2Cu5Te5 by one electron is not expected to yield a semiconductor; a structural distortion is anticipated which will break Te - Te bonds. CuTe is predicted to be also metallic at the experimentally established geometry. An alternative structure where Te - Te bond pairing occurs has been optimized and found to be at a slightly lower energy than the experimental one. This pairing is predicted to open a band gap. However, experiment shows no evidence for a metal insulator transition down to 5 K. The reasons for why the extended Hückel method fails to correctly order these two structures in terms of energy are probed.

Original languageEnglish
Pages (from-to)7287-7293
Number of pages7
JournalJournal of the American Chemical Society
Volume116
Issue number16
Publication statusPublished - Aug 10 1994

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Semiconductors
Copper
Energy gap
Tellurium
Semiconductor materials
Metal insulator transition
Fermi level
Metals
Electrons
Geometry
Experiments
Direction compound

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Seong, S., Albright, T. A., Zhang, X., & Kanatzidis, M. G. (1994). Te - Te bonding in copper tellurides. Journal of the American Chemical Society, 116(16), 7287-7293.

Te - Te bonding in copper tellurides. / Seong, Seeyearl; Albright, Thomas A.; Zhang, Xiang; Kanatzidis, Mercouri G.

In: Journal of the American Chemical Society, Vol. 116, No. 16, 10.08.1994, p. 7287-7293.

Research output: Contribution to journalArticle

Seong, S, Albright, TA, Zhang, X & Kanatzidis, MG 1994, 'Te - Te bonding in copper tellurides', Journal of the American Chemical Society, vol. 116, no. 16, pp. 7287-7293.
Seong S, Albright TA, Zhang X, Kanatzidis MG. Te - Te bonding in copper tellurides. Journal of the American Chemical Society. 1994 Aug 10;116(16):7287-7293.
Seong, Seeyearl ; Albright, Thomas A. ; Zhang, Xiang ; Kanatzidis, Mercouri G. / Te - Te bonding in copper tellurides. In: Journal of the American Chemical Society. 1994 ; Vol. 116, No. 16. pp. 7287-7293.
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