δ-antimonene nanosheet as a sensing element for ethyl acetate and butyl acetate – a first-principles study
V. Nagarajan, Kota Deepika, Baswa Swetha, Korni Manideep Reddy, R. Chandiramouli
Abstract
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.