Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours-A DFT investigation

2D (two-dimensional) materials are emerging in today's world. Among the 2D materials, arsenene sheets are prominently used as chemical and biosensors. In the present work, the twisted bilayer arsenene sheets (TB-AsNS) are used to adsorb toluene and M-xylene vapours. Moreover, the band gap of pristine TB-AsNS is calculated to be 0.437 eV. Besides, the surface adsorption of toluene and M-xylene vapours modify the electronic properties of TB-AsNS noticed from the band structure, density of states, and electron density difference diagrams. The surface assimilation of target toluene and M-xylene on TB-AsNS falls in the physisorption regime facilitating the adsorption and desorption of molecules. Also, the charge transfer analysis infers that TB-AsNS acts as acceptor and target molecules play as donors. The findings support that TB-AsNS can be used as a sensing medium towards M-xylene and toluene.

Automated summary

2D materials, specifically arsenene sheets, are utilized as chemical and biosensors, with twisted bilayer arsenene sheets used to adsorb toluene and M-xylene vapours. The surface adsorption of these vapours modifies the electronic properties of TB-AsNS, facilitating molecule adsorption and desorption, and functioning as a sensing medium towards M-xylene and toluene.