Decorated graphyne and its boron nitride analogue as versatile nanomaterials for CO detection

Abstract

The sensitivity of a new two-dimensional (2D) carbon allotrope built from sp- and sp²-hybridised carbon atoms, graphyne (GY), as well as its boron nitride analogue (BN-yne) towards CO molecule has been theoretically investigated. Indeed, a theoretical understanding of the interaction between gas molecules and extended carbon-based network structures is crucial for developing new materials that could have a wide range of applications. Here, we report our first-principles calculations to explore the impact of metal decoration on the GY and BN-yne upon the CO adsorption. We predict that Ca and Li decorations significantly enhance the CO-sensing ability of the GY and BN-yne compared to that of their pristine sheets. Owing to strong interactions between CO and the decorated GY and BN-yne, dramatic changes in the electronic properties of the sheets together with large band gap variations were observed. The present study sheds a deep insight into the sensing properties of the novel carbon-based 2D structures beyond the graphene sheet.

Keywords:

• graphyne
• BN-yne
• gas sensor
• carbon monoxide
• M06-2X

Acknowledgements

The authors would like to acknowledge support of the Shiraz University Research Council.

Disclosure statement

No potential conflict of interest was reported by the authors.

Supplemental material

Optimised configurations of the CO molecule adsorbed on PGY and PBN-yne are available in supplemental material http://dx.doi.org/10.1080/00268976.2015.1080388.