Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets

Haijie Chen; Christos D. Malliakas; Awadhesh Narayan; Lei Fang; Duck Young Chung; Lucas K. Wagner; Wai Kwong Kwok; Mercouri G Kanatzidis

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

Haijie Chen, Christos D. Malliakas, Awadhesh Narayan, Lei Fang, Duck Young Chung, Lucas K. Wagner, Wai Kwong Kwok, Mercouri G Kanatzidis

Northwestern University

Research output: Contribution to journal › Article

6 Citations (Scopus)

Abstract

We report a new two-dimensional compound, Pb_3-xSb_1+xS₄Te_2-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 (T_CDW) 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	https://doi.org/10.1021/jacs.7b06446
Publication status	Published - Aug 16 2017

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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Chen, H., Malliakas, C. D., Narayan, A., Fang, L., Chung, D. Y., Wagner, L. K., Kwok, W. K., & Kanatzidis, M. G. (2017). Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb_3-xSb_1+xS₄Te_2-δ with Square Te Sheets. Journal of the American Chemical Society, 139(32), 11271-11276. https://doi.org/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. / 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

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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.",

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