Electronic structure of ternary thallium chalcogenide compounds

S. Kashida, Y. Yanadori, Y. Otaki, Y. Seki, A. M. Panich

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


The electronic structures of the ternary thallium chalcogenide compounds, TlGaSe 2 and TlGaS 2 are studied, using the linear muffin-tin orbital (LMTO) method. The calculated band dispersion shows that both compounds are indirect gap semiconductors. For both compounds, the top of the valence bands is located at Γ. For TlGaSe 2, the bottom of the conduction band is located along the Z(0, 0, -5)-L(0.5, 0.5, -0.5) line. For TlGaS 2, the bottom of the conduction band is located along the Γ-Y(0, 1, 0) line. An inspection of the LMTO wave functions shows that the valence band top has the character of Tl:6s-Se:4p or S:3p antibonding state, while the conduction band bottom has the character of Tl:6p-Se:4p or S:3p antibonding state.

Original languageEnglish
Pages (from-to)2666-2669
Number of pages4
JournalPhysica Status Solidi (A) Applications and Materials Science
Issue number11
StatePublished - 1 Sep 2006

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Electrical and Electronic Engineering
  • Materials Chemistry


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