δ-antimonene nanosheet as a sensing element for ethyl acetate and butyl acetate – a first-principles study

The detection of volatile organic compounds, such as ethyl acetate, and butyl acetate emitted from industries is essential to ensure safety. The two-dimensional (2D) material δ-antimonene nanosheet (δ-SbNS) is used as a base substrate for the detection of ethyl acetate, and butyl acetate vapours. Based on the first-principles investigation, the structural stability and electronic properties of δ-SbNS are determined. The adsorption energy indicates that ethyl acetate and butyl acetate molecules are physisorbed on δ-SbNS. Furthermore, the electron difference density and charge transfer studies reveal the acceptor nature of δ-SbNS. Also, the projected density of states (PDOS) and energy band structure studies upon adsorption of ethyl acetate, and butyl acetate on δ-SbNS are reported. The δ-SbNS behaves as a chemi-resistor owing to adsorption and desorption of ethyl acetate, and butyl acetate vapours.