Sensing properties of Al- and Si-doped HBC nanostructures toward Gamma-butyrolactone drug: A density functional theory study

Abstract Using density functional theory (DFT) method, we showed that gamma-butyrolactone (GBL) is adsorbed weakly on the pristine Hexa-peri-hexabenzocoronene (HBC). The HOMO and LUMO levels of Al- and Si-doped HBCs are less stable than those of pristine HBC causing more negative Eadsorption values. The electrical conductance of AlHBC and SiHBC become 2.6 ×1011 and 343 times higher upon GBL adsorption. SiHBC benefits from a short GBL recovery time (2.67×10-2 s), compared to the AlHBC (5.10×1012 s). The adsorption of GBL on Al- and Si-doped graphene was also explored to compare the HBC nanographene and graphene (G) as GBL sensors. It was revealed that AlG and SiG nanosheets suffer from a long recovery time. Based on our calculations, Adsorption of GBL produces an electrical signal selectively in the presence of gamma-hydroxybutyrate (GHB) but ecstasy (ECS) is an interfering molecule that affects the detection of GBL molecule.