TY - JOUR
T1 - Charge-Ordering and Structural Transition in the New Organic Conductor δ′-(BEDT-TTF)2CF3CF2SO3
AU - Olejniczak, Iwona
AU - Barszcz, Bolesław
AU - Auban-Senzier, Pascale
AU - Jeschke, Harald O.
AU - Wojciechowski, Roman
AU - Schlueter, John A.
N1 - Funding Information:
I.O. and B.B. acknowledge support within the Statutory Activities of the Institute of Molecular Physics, Polish Academy of Sciences. J.A.S. acknowledges support from the Independent Research/Development program while serving at the National Science Foundation. The work was supported by UChicago Argonne, LLC, Operator of Argonne National Laboratory (“Argonne”). Argonne, a US Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The authors thank Janice L. Musfeldt for help in room temperature FIR and NIR reflectance measurements, and numerous discussions. We thank Brian H. Ward for his contributions to the synthetic work at Argonne.
Publisher Copyright:
© Authors 2022
PY - 2022/2/3
Y1 - 2022/2/3
N2 - We report structural, transport, and optical properties and electronic structure calculations of the δ′-(BEDT-TTF)2CF3CF2SO3 (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene) organic conductor that has been synthesized by electrocrystallization. Electronic structure calculations demonstrate the quasi-one-dimensional Fermi surfaces of the compound, while the optical spectra are characteristic for a dimer-Mott insulator. The single-crystal X-ray diffraction measurements reveal the structural phase transition at 200 K from the ambient-temperature monoclinic P21/m phase to the low-temperature orthorhombic Pca21 phase, while the resistivity measurements clearly show the first order semiconductor-semiconductor transition at the same temperature. This transition is accompanied by charge-ordering as it is confirmed by splitting of charge-sensitive vibrational modes observed in the Raman and infrared spectra. The horizontal stripe charge-order pattern is suggested based on the crystal structure, band structure calculations, and optical spectra.
AB - We report structural, transport, and optical properties and electronic structure calculations of the δ′-(BEDT-TTF)2CF3CF2SO3 (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene) organic conductor that has been synthesized by electrocrystallization. Electronic structure calculations demonstrate the quasi-one-dimensional Fermi surfaces of the compound, while the optical spectra are characteristic for a dimer-Mott insulator. The single-crystal X-ray diffraction measurements reveal the structural phase transition at 200 K from the ambient-temperature monoclinic P21/m phase to the low-temperature orthorhombic Pca21 phase, while the resistivity measurements clearly show the first order semiconductor-semiconductor transition at the same temperature. This transition is accompanied by charge-ordering as it is confirmed by splitting of charge-sensitive vibrational modes observed in the Raman and infrared spectra. The horizontal stripe charge-order pattern is suggested based on the crystal structure, band structure calculations, and optical spectra.
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U2 - 10.1021/acs.jpcc.1c09458
DO - 10.1021/acs.jpcc.1c09458
M3 - Article
AN - SCOPUS:85124147657
SN - 1932-7447
VL - 126
SP - 1890
EP - 1900
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 4
ER -