Sensing response of novel ε-antimonene nanosheet towards ethyl acetate and isopropyl acetate – A DFT insight

Abstract

We deployed ε-antimonene nanosheet (ε-SbNS) as a chemical sensor to sense ethyl acetate (EA) and isopropyl acetate (IPA) molecules at ambient conditions. At first, the structural firmness of ε-SbNS is validated with the support of formation energy, phonon band spectrum, and elastic constants. Further, the electronic properties of the ε-SbNS are conversed using the projected density of states (PDOS) and band structure. The band gap value of ε-SbNS is calculated to be 0.461 eV. Importantly, the adsorption behaviour of chief EA and IPA molecules is studied by determining parameters Bader charge transfer, adsorption energy, and relative energy gap variation. The range of adsorption energy (−0.026 eV to −0.283 eV) reveals that the EA and IPA are physisorbed on ε-SbNS. The findings suggested that ε-SbNS can be employed as a chemical sensor to detect the acetate ester molecules emitted from paint and varnish industries.