Thallium mercury chalcobromides, TlHg6Q4Br 5 (Q = S, Se)

Arief C. Wibowo, Christos D. Malliakas, Duck Young Chung, Jino Im, Arthur J Freeman, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

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Abstract

The new compounds TlHg6Q4Br5 (Q = S, Se) are reported along with their syntheses, crystal structures, and thermal and optical properties, as well as electronic band structure calculations. Both compounds crystallize in the tetragonal I4/m space group with a = 14.145(1) Å, c = 8.803(1) Å, and dcalc = 7.299 g/cm3 for TlHg6S4Br5 (compound 1) and a = 14.518(2) Å, c = 8.782(1) Å, and dcalc = 7.619 g/cm3 for TlHg6Se4Br5 (compound 2). They consist of cuboid Hg12Q8 building units interconnected by trigonal pyramids of BrHg3, forming a three-dimensional structure. The interstitial spaces are filled with thallium and bromide ions. Compounds 1 and 2 melt incongruently and show band gaps of 3.03 and 2.80 eV, respectively, which agree well with the calculated ones. First-principles electronic structure calculations at the density functional theory level reveal that both compounds have indirect band gaps, but there also exist direct transitions at energies similar to the indirect gaps.

Original languageEnglish
Pages (from-to)11875-11880
Number of pages6
JournalInorganic Chemistry
Volume52
Issue number20
DOIs
Publication statusPublished - 2013

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Thallium
thallium
Mercury
Energy gap
Electron transitions
Bromides
Band structure
Electronic structure
Density functional theory
Thermodynamic properties
Optical properties
Crystal structure
Ions
pyramids
bromides
interstitials
thermodynamic properties
density functional theory
electronic structure
optical properties

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Thallium mercury chalcobromides, TlHg6Q4Br 5 (Q = S, Se). / Wibowo, Arief C.; Malliakas, Christos D.; Chung, Duck Young; Im, Jino; Freeman, Arthur J; Kanatzidis, Mercouri G.

In: Inorganic Chemistry, Vol. 52, No. 20, 2013, p. 11875-11880.

Research output: Contribution to journalArticle

Wibowo, Arief C. ; Malliakas, Christos D. ; Chung, Duck Young ; Im, Jino ; Freeman, Arthur J ; Kanatzidis, Mercouri G. / Thallium mercury chalcobromides, TlHg6Q4Br 5 (Q = S, Se). In: Inorganic Chemistry. 2013 ; Vol. 52, No. 20. pp. 11875-11880.
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