Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study

Abstract

Using the first-principles study, we studied the structural and electronic attributes of square-octagon antimonene nanosheet (so-SbNS). Firstly, the structural and thermal stability of so-SbNS is ascertained. The energy band gap of so-SbNS is recorded as 0.814 eV. Furthermore, the so-SbNS is deployed as base material to adsorb carbonyl sulfide (COS), and dimethyl sulfide (DMS) molecules. The physical adsorption of COS and DMS molecules is noticed on so-SbNS. The so-SbNS behaves as the acceptor of electrons observed from charge transfer and electron density difference results. The band structure and projected density of states changes are noticed due to COS and DMS adsorption on so-SbNS. The results convey that so-SbNS is new material towards the detection of COS and DMS molecules emitted from solid waste.