Improved sensor based on nitrogen-doped vacancy graphene nanoribbons for detecting 2, 4-dichlorophenol: Atomistic simulations

We have investigated the electronic structures and transport properties of nitrogen-doped vacancy zigzag graphene nanoribbons (NV-ZGNRs) as sensors for detecting 2, 4-dichlorophenol (2, 4-DCP) molecule in water using density functional theory (DFT) in conjunction with non-equilibrium Green's function (NEGF) method. It is found that NV-ZGNRs are more sensitive to 2, 4-DCP than pristine ZGNRs owing to the active nitrogen-vacancy site in ZGNRs. The nitrogen-doped vacancy site can couple with the adsorbed 2, 4-DCP as an active sensing site.