Electronic response of BC3 nanotube to CS2 molecules: DFT studies

► Electronic response of a BC3 nanotube (BC3NT) to CS2 molecules was investigated. ► HOMO/LUMO gap of the tube is decreased, increasing the number of CS2 molecules. ► The BC3NT may transform the presence of CS2 molecule into an electrical signal. ► BC3NT may be potentially used in CS2 sensors. ► Response of the tube may be dependent on the concentration of the CS2 molecules.