Charge-Ordering and Structural Transition in the New Organic Conductor δ′-(BEDT-TTF)2CF3CF2SO3

Iwona Olejniczak, Bolesław Barszcz, Pascale Auban-Senzier, Harald O. Jeschke, Roman Wojciechowski, John A. Schlueter

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)1890-1900
Number of pages11
JournalJournal of Physical Chemistry C
Issue number4
Publication statusPublished - Feb 3 2022

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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