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

Ashley L Sutton; Brendan F Abrahams; Christopher J Commons; A David Dharma; Lars Goerigk; Simon G Hardin; Timothy A Hudson; Richard Robson

Journal article

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

Ashley L Sutton, Brendan F Abrahams, Christopher J Commons, A David Dharma, Lars Goerigk, Simon G Hardin, Timothy A Hudson, Richard Robson

Journal of Materials Chemistry C | Royal Society of Chemistry | Published : 2023

DOI: 10.1039/d3tc03237j

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Abstract

A stacked 2D Cu(i) coordination polymer displays electrical conductivity with DFT calculations revealing a band structure comprised of donor TCNQII− and acceptor 2,5-dimethylpyrazine p-orbitals.

University of Melbourne Researchers

Brendan Abrahams Author

Lars Goerigk Author

Richard Robson Author

Related Projects (1)

Mixed Valence Coordination Polymers and their Electronic Properties

The project aims to synthesise and examine the properties of crystalline coordination polymers that exhibit unusual and technologically usef..

Grants

Awarded by Australian Government

Funding Acknowledgements

The support of the Australian Research Council is gratefully acknowledged. ALS thank the Australian Government for an Australian Postgraduate Award. This research was undertaken with the assistance of resources and services from the National Computational Infrastructure (NCI), within the National Computational Merit Allocation Scheme (project fk5).