Journal
CRYSTALS
Volume 11, Issue 8, Pages -Publisher
MDPI
DOI: 10.3390/cryst11080868
Keywords
organic conductors; organic semiconductors; molecular orbitals
Funding
- JSPS KAKENHI [JP20K15356]
- Kansai Research Foundation for Technology Promotion
- Foundation of Kinoshita Memorial Enterprise
- Masuyakinen basic research foundation
- EBARA HATAKEYAMA MEMORIAL FOUNDATION
- Kato Foundation for Promotion of Science
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This study reports the structural and physical properties of a new organic Mott insulator (BEDT-BDT)AsF6, revealing that at low temperatures, the AsF6 salt causes an increase in angle between BEDT-BDT molecules, leading to a significant change in the electronic structure.
We report the structural and physical properties of a new organic Mott insulator (BEDT-BDT)AsF6 (BEDT-BDT: benzo[1,2-g:4,5-g ']bis(thieno[2,3-b][1,4dithiin). This AsF6 salt has the same structure as the PF6 salt. Although the anions are disordered, the donor molecules form a theta-type arrangement. The temperature dependence of the resistivity exhibits semiconducting behavior. The static magnetic susceptibility follows Curie-Weiss law over a wide temperature range; however, below 25 K, the magnetic susceptibility is in agreement with a one-dimensional chain model with the exchange coupling J = 7.4 K. No structural phase transition was observed down to 93 K. At 270 K, the Fermi surface calculated by the tight-binding approximation is a two-dimensional cylinder; however, it is significantly distorted at 93 K. This is because the dihedral angles between the BEDT-BDT molecules become larger due to lattice shrinkage at low temperatures, which results in a smaller transfer integral (t(1)) along the stack direction. This slight change in the dihedral angle gives rise to a significant change in the electronic structure of the AsF6 salt. Radical-cation salts using BEDT-BDT, in which the highest occupied molecular orbital does not have a dominant sign throughout the molecule, are sensitive to slight differences in the overlap between the molecules, and their electronic structures are more variable than those of conventional theta-type conductors.
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