Pyrrole@graphene or thiophene@graphene composites and their optoelectronic applications are well-known, however, the behaviour of their graphdiyne and graphyne analogues are less well explored. In this study, sensor applications of nanocomposites of graphene (Gp), graphyne (Gy) and graphdiyne (Gd) with monomer and dimer of pyrrole (Py) and thiophene (Thy) have been explored by means of density functional theory (DFT) calculations. Six models, namely, nPy@Gp, nThy@Gp, nPy@Gy, nThy@Gy, nPy@Gd are nThy@Gd are evaluated against two different toxic gaseous analytes. Chemical interactions of the nanocomposites with phosgene and thiophosgene analytes are analysed via structural geometries, interaction energies and electronic properties. Global minima for each system were determined using a stochastic geometry search employing Grimme’s GFN1-xTB method followed by Density Functional Theory calculations using the GGA-PBE functional. The interaction energy results reveal that the graphyne nanocomposites are highly sensitive towards phosgene and thiophosgene compared to their graphene and graphdiyne equivalents. The data presented here suggest that nPy@Gy or nThy@Gy composites can effectively be used for the rational design of toxic chemical gas sensors.

Pyrrole/thiophene graphene, graphyne and graphdiyne composites as sensors for toxic chemical warfare agents: A density functional theory approach

LatinXChem

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.