Sorption studies of dimethyl sulfoxide and tetrahydrofuran on gamma arsenene nanotubes – A first-principles study

Abstract

The innovation of arsenene opens the door for many fascinating applications. In the present work, gamma arsenene nanotubes (γ-AsNT) are designed and structural stability is ensured. Besides, γ-AsNT exhibits an energy band gap of 0.346 eV. We deployed γ-AsNT as detecting and removing material for dimethyl sulfoxide (DMSO) and tetrahydrofuran (THF) in the water. The adsorption energy studies reveal the chemisorption of DMSO and THF on γ-AsNT. The changes in the projected density of states (PDOS) and band structure are observed owing to the adsorption of DMSO and THF on γ-AsNT. The electron density difference variations due to DMSO and THF adsorption are also explored. The findings open the gate for new sensing and removal mediums towards DMSO and THF molecules in the aqueous environment.