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.
N1 - Funding Information:
This work was supported by the Center for Emergent Superconductivity an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DEAC0298CH1088. Computational resources were provided by the University of Illinois Campus Cluster. This work made use of the Integrated Molecular Structure Education and Research Center (IMSERC) at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205); the State of Illinois and International Institute for Nanotechnology (IIN).
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.
UR - http://www.scopus.com/inward/record.url?scp=85027400998&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85027400998&partnerID=8YFLogxK
U2 - 10.1021/jacs.7b06446
DO - 10.1021/jacs.7b06446
M3 - Article
C2 - 28715187
AN - SCOPUS:85027400998
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 -