Adsorption insights of amine vapors on black phosphorene nanotubes—a first-principles study

Abstract

Adsorption of trimethyl amine (TMA) and dimethyl amine (DMA) on the nanotube form of black phosphorene (BPNT) is explored using insightful density function theory (DFT). Moreover, the global minima position of DMA and TMA molecules is ascertained on BPNT. The interaction of TMA and DMA molecules on BPNT is observed to be of physisorption type. The charge transfer indicates that DMA and TMA molecules behave as electron donor upon adsorption on BPNT. Also, the band gap of BPNT gets modulated upon the interaction of TMA and DMA molecules. Hence, the results show that BPNT can be employed as a chemi-resistor sensor to detect the presence of DMA and TMA vapors.