Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – A first-principles outlook

Abstract

Formaldehyde and formic acid (in its vapor form) are considered as target vapors in the current study, and the ability of graphdiyne nanosheet to detect target vapors is scrutinized. First and foremost, the stable conduct of the intended prime material, graphdiyne nanosheet is ascertained with the help of cohesive formation energy. Furthermore, the electronic characteristics like band structure, the projected density of states spectrum and electron density are investigated for the solitary and target vapor adsorbed graphdiyne nanosheet. Finally, the adsorption characteristics of the target vapor on the chief component namely the Bader charge transfer, adsorption energy and average energy gap variation are assessed for all the cases. The investigation, as a whole, suggests the deployment of graphdiyne nanosheet as a chief component in detecting formaldehyde and formic acid vapors.