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 language | English |
|---|---|
| Pages (from-to) | 11875-11880 |
| Number of pages | 6 |
| Journal | Inorganic Chemistry |
| Volume | 52 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - 2013 |
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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 journal › Article
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TY - JOUR
T1 - Thallium mercury chalcobromides, TlHg6Q4Br 5 (Q = S, Se)
AU - Wibowo, Arief C.
AU - Malliakas, Christos D.
AU - Chung, Duck Young
AU - Im, Jino
AU - Freeman, Arthur J
AU - Kanatzidis, Mercouri G
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
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U2 - 10.1021/ic4014174
DO - 10.1021/ic4014174
M3 - Article
VL - 52
SP - 11875
EP - 11880
JO - Inorganic Chemistry
JF - Inorganic Chemistry
SN - 0020-1669
IS - 20
ER -