Abstract
We report a new two-dimensional compound, Pb3-xSb1+xS4Te2-δ, that has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a∗ + 0.246(8)b∗ + 0.387(9)c∗ for x = 0.29(2) and δ = 0.37(3) due to positional and occupational long-range ordering of Te atoms in the sheets. The modulated structure was refined from the single-crystal X-ray diffraction data with a superspace group P1(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (TCDW) of the CDW is ∼345 K, above which the Te square sheets become disordered with no q-vector. First-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.
| Original language | English |
|---|---|
| Pages (from-to) | 11271-11276 |
| Number of pages | 6 |
| Journal | Journal of the American Chemical Society |
| Volume | 139 |
| Issue number | 32 |
| DOIs | |
| Publication status | Published - Aug 16 2017 |
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ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
- Biochemistry
- Colloid and Surface Chemistry
Cite this
Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets. / Chen, Haijie; Malliakas, Christos D.; Narayan, Awadhesh; Fang, Lei; Chung, Duck Young; Wagner, Lucas K.; Kwok, Wai Kwong; Kanatzidis, Mercouri G.
In: Journal of the American Chemical Society, Vol. 139, No. 32, 16.08.2017, p. 11271-11276.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets
AU - Chen, Haijie
AU - Malliakas, Christos D.
AU - Narayan, Awadhesh
AU - Fang, Lei
AU - Chung, Duck Young
AU - Wagner, Lucas K.
AU - Kwok, Wai Kwong
AU - Kanatzidis, Mercouri G
PY - 2017/8/16
Y1 - 2017/8/16
N2 - We report a new two-dimensional compound, Pb3-xSb1+xS4Te2-δ, that has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a∗ + 0.246(8)b∗ + 0.387(9)c∗ for x = 0.29(2) and δ = 0.37(3) due to positional and occupational long-range ordering of Te atoms in the sheets. The modulated structure was refined from the single-crystal X-ray diffraction data with a superspace group P1(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (TCDW) of the CDW is ∼345 K, above which the Te square sheets become disordered with no q-vector. First-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.
AB - We report a new two-dimensional compound, Pb3-xSb1+xS4Te2-δ, that has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a∗ + 0.246(8)b∗ + 0.387(9)c∗ for x = 0.29(2) and δ = 0.37(3) due to positional and occupational long-range ordering of Te atoms in the sheets. The modulated structure was refined from the single-crystal X-ray diffraction data with a superspace group P1(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (TCDW) of the CDW is ∼345 K, above which the Te square sheets become disordered with no q-vector. First-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.
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U2 - 10.1021/jacs.7b06446
DO - 10.1021/jacs.7b06446
M3 - Article
VL - 139
SP - 11271
EP - 11276
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 32
ER -