Electrical conductivity and DFT investigations of a 2D Cu I -TCNQ II− framework

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

doi:10.1039/d3tc03237j

January 1, 2023Journal of Materials Chemistry COpen Access

Electrical conductivity and DFT investigations of a 2D Cu I -TCNQ II− framework

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Key Points

To evaluate the electrical conductivity and determine the electronic band structure of a stacked two-dimensional Cu(I)-TCNQ coordination polymer.
Synthesized a stacked two-dimensional Cu(I) coordination polymer containing TCNQ and 2,5-dimethylpyrazine ligands.
Characterized the electrical conductivity of the framework material.
Performed density functional theory (DFT) calculations to model the electronic band structure.
The stacked two-dimensional Cu(I) coordination framework demonstrates observable electrical conductivity.
DFT calculations indicate the band structure is primarily formed by donor TCNQ II− and acceptor 2,5-dimethylpyrazine p-orbitals.

Implication

Computational and experimental analysis reveals electrical conductivity in a stacked 2D copper framework, indicating orbital contributions to band structure.

Abstract

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

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Cite This Study

Sutton et al. (2023) studied this question.

synapsesocial.com/papers/6a869b09bf1bec71db6ed78a https://doi.org/10.1039/d3tc03237j

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Electrical conductivity and DFT investigations of a 2D Cu I -TCNQ II− framework

Key Points

Implication

Abstract

Discussion

Cite This Study

Electrical conductivity and DFT investigations of a 2D Cu I -TCNQ II− framework

Key Points

Implication

Abstract

Discussion

Cite This Study

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