Novel hydrogen cyanide gas sensor: A simulation study of graphene nanoribbon doped with boron and phosphorus

Abstract

Hydrogen Cyanide (HCN) gas is a toxic gas generated by burning of material. In the present study, the sensing material for this gas is optimized with simulation software. The adsorption analysis, stability analysis, structural and electronic properties of armchair graphene nanoribbon (ArGNR) and its doped system has been examined for sensing of HCN using Density Functional Theory with Non Equilibrium Green's Function. The BP co-doped ArGNR is explored for the first time for sensing of HCN gas in this work. The ArGNR studied is in the form of Pristine, Defective state, Boron doped, Phosphorus doped and Boron Phosphorus co-doped. The pristine ArGNR is not much sensitive to HCN gas molecule, whereas on introducing dopants, the sensitivity increased considerably. The changes are observed in optimized geometry and electronic properties of different variants. Among all the variants, Phosphorus doped and BP co-doped ArGNR results in strong adsorption and is most sensitive to the Cyanide molecule, showing adsorption energy 15 and 12 times more as compared to pristine ArGNR. It is proposed that Phosphorus doped and BP co-doped ArGNR may be considered for HCN gas sensor applications. • Boron–Phosphorus co-doped graphene nanoribbon as HCN gas sensing reported for the first time. • DFT analysis of pristine, defective and co-doped armchair graphene nanoribbon carried out. • Boron-Phosphorous co-doped armchair graphene nanoribbon emerges as promising material for sensing. • The large band gap variation from 1.91eV to 1.58eV shows sensitivity towards HCN gas. • The co-doped system shows adsorption energy of -1.23eV which is nearly 12 times higher than its pristine structure.