Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – A DFT insight

The adsorption properties of benzene and phenol molecules on 4–8 arsenene nanotubes (4–8 AsNT) are investigated based on the DFT framework. The structural stability is confirmed with a formation energy of 4–8 AsNT, which has −3.696 eV/atom. The band structure and density of states spectrum reveal that 4–8 AsNT exhibits a band gap of 0.504 eV. The adsorption energy for the complex structure is noticed to be in the scope of −0.253 eV to −0.602 eV, which confirms that the benzene and phenol molecules are physisorbed on 4–8 AsNT. The charge transfer and electron density difference support the change in the electronic attributes of 4–8 AsNT due to the adsorption of benzene and phenol molecules on 4–8 AsNT. The chemi-resistive nature is observed upon adsorption of benzene/phenol on 4–8 AsNT. Thus, the study reveals that 4–8 AsNT can be employed as a chemical nanosensor for benzene and phenol detection.