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Title: Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb 3–xSb 1+xS 4Te 2-δ with Square Te Sheets

Abstract

We report a new two-dimensional compound Pb 3–xSb 1+xS 4Te 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.

Authors:
ORCiD logo [1];  [1];  [2];  [1];  [3];  [2];  [3]; ORCiD logo [1]
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  2. Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Physics
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1393841
Grant/Contract Number:
AC02-06CH11357
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 139; Journal Issue: 32; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Charge density wave; Incommensurate super-lattice; Semiconductor

Citation Formats

Chen, Haijie, Malliakas, Christos D., Narayan, Awadhesh, Fang, Lei, Chung, Duck Young, Wagner, Lucas K., Kwok, Wai-Kwong, and Kanatzidis, Mercouri G.. Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3–xSb1+xS4Te2-δ with Square Te Sheets. United States: N. p., 2017. Web. doi:10.1021/jacs.7b06446.
Chen, Haijie, Malliakas, Christos D., Narayan, Awadhesh, Fang, Lei, Chung, Duck Young, Wagner, Lucas K., Kwok, Wai-Kwong, & Kanatzidis, Mercouri G.. Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3–xSb1+xS4Te2-δ with Square Te Sheets. United States. doi:10.1021/jacs.7b06446.
Chen, Haijie, Malliakas, Christos D., Narayan, Awadhesh, Fang, Lei, Chung, Duck Young, Wagner, Lucas K., Kwok, Wai-Kwong, and Kanatzidis, Mercouri G.. Mon . "Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3–xSb1+xS4Te2-δ with Square Te Sheets". United States. doi:10.1021/jacs.7b06446. https://www.osti.gov/servlets/purl/1393841.
@article{osti_1393841,
title = {Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3–xSb1+xS4Te2-δ with Square Te Sheets},
author = {Chen, Haijie and Malliakas, Christos D. and Narayan, Awadhesh and Fang, Lei and Chung, Duck Young and Wagner, Lucas K. and Kwok, Wai-Kwong and Kanatzidis, Mercouri G.},
abstractNote = {We report a new two-dimensional compound Pb3–xSb1+xS4Te2-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 (TCDW) 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.},
doi = {10.1021/jacs.7b06446},
journal = {Journal of the American Chemical Society},
number = 32,
volume = 139,
place = {United States},
year = {Mon Jul 17 00:00:00 EDT 2017},
month = {Mon Jul 17 00:00:00 EDT 2017}
}

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