Hydrogen Cyanide Gas Sensor using Doped/Undoped Graphene Nanoribbon

Hydrogen cyanide (HCN) is a gas with an acid, unsteady, almond-similar odor, and an expensive precursor to various chemical compounds ranging from pharmaceuticals to polymers. The sensitivity of HCN gas molecules in doped/undoped armchair graphene nanoribbon is investigated using the industry standard virtual nanolab. While the pure ArGNR is not overly sensitive to HCN gas molecules, its sensitivity significantly increases upon adding dopants. A linear combination of atomic orbital (LCAO) calculator has been used to analyze the adsorption energy, charge transfer and band structure of doped/undoped ArGNR for HCN gas molecule sensing. The results demonstrated that phosphorus-doped ArGNR exhibit a considerable adsorption energy of -0.74 eV which is 55% more than that of an undoped ArGNR while being the most responsive to the HCN molecule. Accordingly, the phosphorus-doped ArGNR is being considered for applications like HCN gas sensing because of its high binding energy and charge transfer values.