Issue 43, 2023

Electrical conductivity and DFT investigations of a 2D CuI-TCNQII− framework

Abstract

An investigation of the coordination polymer, [Cu2(Me2pz)(TCNQ)] (Me2pz = 2,5-dimethylpyrazine) is described. The structure of [Cu2(Me2pz)(TCNQ)] is comprised of 2D sheets with mean plane sheet-to-sheet separations closer than that of graphene sheets in graphite. Electrical conducticity measurements on the framework indicate semiconductor behaviour with a σ300K = 9.8 × 10−8 S cm−1 and an Ea = 0.43(3) eV. Density functional theory studies reveal a band structure comprised predominatly by donor TCNQ and acceptor Me2pz ligand-p oribtals. This investigation also resulted in the formation of Cu(TCNQ) (phase I) from the reaction mixture that yielded [Cu2(TCNQ)(Me2pz)]. A redetermination of the crystal structure of Cu(TCNQ) is reported.

Graphical abstract: Electrical conductivity and DFT investigations of a 2D CuI-TCNQII− framework

Supplementary files

Article information

Article type
Paper
Submitted
07 set 2023
Accepted
13 out 2023
First published
24 out 2023

J. Mater. Chem. C, 2023,11, 15030-15034

Electrical conductivity and DFT investigations of a 2D CuI-TCNQII− framework

A. L. Sutton, B. F. Abrahams, C. J. Commons, A. D. Dharma, L. Goerigk, S. G. Hardin, T. A. Hudson and R. Robson, J. Mater. Chem. C, 2023, 11, 15030 DOI: 10.1039/D3TC03237J

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