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Unusual stoichiometry, band structure and band filling in conducting enantiopure radical cation salts of TM-BEDT-TTF showing helical packing of the donors

Pop, Flavia ; Mézière, Cécile ; Allain, Magali ; Auban-Senzier, Pascale ; Tajima, Naoya ; Hirobe, Daichi ; Yamamoto, Hiroshi M ; Canadell, Enric ; Avarvari, Narcis

Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-08, Vol.9 (33), p.1777-1786 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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  • Título:
    Unusual stoichiometry, band structure and band filling in conducting enantiopure radical cation salts of TM-BEDT-TTF showing helical packing of the donors
  • Autor: Pop, Flavia ; Mézière, Cécile ; Allain, Magali ; Auban-Senzier, Pascale ; Tajima, Naoya ; Hirobe, Daichi ; Yamamoto, Hiroshi M ; Canadell, Enric ; Avarvari, Narcis
  • Assuntos: Band structure of solids ; Cations ; Chemical Sciences ; Chloroform ; Crystallization ; Crystallography ; Donors (electronic) ; Electronic structure ; Enantiomers ; Field effect transistors ; Filling ; Room temperature ; Semiconductor devices ; Single crystals ; Stoichiometry ; Thermal conductivity
  • É parte de: Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-08, Vol.9 (33), p.1777-1786
  • Notas: Electronic supplementary information (ESI) available. CCDC
    For ESI and crystallographic data in CIF or other electronic format see DOI
    10.1039/d1tc01112j
    Dedicated to Professor Concepció Rovira and Professor Jaume Veciana on the occasions of their 70th birthdays.
    2068677
    and
    2068680-2068683
  • Descrição: Electrocrystallization of tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) ( 1 ) as pure ( S , S , S , S ) and ( R , R , R , R ) enantiomers in the presence of ( n -Bu 4 N) 2 (Mo 6 O 19 ) and chloroform or bromoform afforded a series of four isostructural enantiopure radical cation salts [( S / R )- 1 ] 9 (Mo 6 O 19 ) 5 ·(CHX 3 ) 2 (X = Cl, Br) crystallizing in the trigonal non-centrosymmetric space group R 32. In the formula unit there are six donors of type A and three donors of type B showing, respectively, (ax, ax, eq, eq) and all-ax conformations (ax = axial, eq = equatorial) of the methyl substituents. The donors form a hexagonal network in the ab plane with a helical twist between them leading to lateral orbital overlap interactions. Electrocrystallization of the racemic donor provided the compound [( rac )- 1 ] 2 (Mo 6 O 19 ) which crystallized in the monoclinic system P 2 1 / n . Single crystal resistivity measurements show semiconducting behaviour of the enantiopure materials with a relatively high room temperature conductivity of 0.8-1.2 S cm −1 , but rather insensitive to applied pressures of up to 2.3 GPa. Analysis of the electronic structure of the conducting solids through extended Hückel tight-binding band structure calculations indicates a Mott insulator behaviour explaining the semiconducting character and suggests that these compounds are valuable candidates for Dirac cone materials. Further insight into the conducting properties is provided by preliminary field effect transistor measurements. Enantiopure semiconducting crystalline radical cation salts of TM-BEDT-TTF with the Lindqvist type molybdenum based dianion, prepared by electrocrystallization, show unusual donor/anion ratio, charge distribution and helical packing of the donors.
  • Editor: Cambridge: Royal Society of Chemistry
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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