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.

doi:10.1021/jacs.7b06446

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb_3–xSb_1+xS₄Te_2-δ with Square Te Sheets

Journal Article · Mon Jul 17 00:00:00 EDT 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b06446· OSTI ID:1393841

^[1]; Malliakas, Christos D. ^[1]; Narayan, Awadhesh ^[2]; Fang, Lei ^[1]; Chung, Duck Young ^[3]; Wagner, Lucas K. ^[2]; Kwok, Wai-Kwong ^[3]; ^[1]

Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division

We report a new two-dimensional compound Pb_3–xSb_1+xS₄Te_2-δ 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 d = 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 P$$\bar{1}$$(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T_CDW) of the CDW is ~ 345 K above which the Te square sheets become disordered with no q-vector. Lastly, 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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Emergent Superconductivity (CES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1393841

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 32 Vol. 139; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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