Dimethyl and ethyl methyl ether adsorption studies on β-antimonene nanosheets – a first-principles study

Abstract

ABSTRACT Dimethyl ether (DME) and ethyl methyl ether (EME) are highly toxic volatile organic compounds (VOCs) that find their potential importance in many industries. Besides, DME and EME are highly flammable VOCs, which may cause a fire hazard. Also, both DME and EME are toxic to humans and animals. Thus, the detection of ether molecules in the atmosphere is important using chemical sensors. The novel β-antimonene nanosheet (β-SbNS) is taken as a base substrate to study the interaction behaviour of DME and EME molecules on the surface using density functional theory (DFT) method. Moreover, β-SbNS possesses semiconductor nature with an energy gap of 1.293 eV. At first, the structural stability of β-SbNS was confirmed with the negative magnitude of cohesive formation energy. In addition, the electronic characteristics of β-SbNS are studied in terms of the projected-density of states and band maps. Importantly, different global minima sites (bridge, ring, and top) of DME and EME vapour on β-SbNS were explored with the influence of significant factors, namely adsorption energy, average band gap changes, and Bader charge transfer. The findings of the proposed work advocate that β-SbNS can be competently used as a chemi-resistive sensor to detect DME and EME vapour molecules.