Discriminating sensing of explosive molecules using graphene–boron nitride–graphene heteronanosheets

Abstract

Since the synthesis of graphene–boron nitride heterostructures, their interesting electronic properties have attracted huge attention for real-world nanodevice applications. In this work, we combined density functional theory (DFT) with a Green's function approach to examine the potential of graphene–boron nitride–graphene heteronanosheets (h-NSHs) for discriminating single molecule sensing. Our result demonstrates that the graphene–boron nitride–graphene (h-NSHs) can be used for discriminate sensing of the 2,4-dinitrotoluene (DNT), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PENT), and 2,4,6-trinitrotoluene (TNT) molecules. We demonstrate that as the length of the BN region increases, the sensitivity of the heteronanosheets to the presence of these explosive substances increases.