Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption --- a DFT application

We report the interaction between the silicene nanosheet (Si-NS) and volatile organic compounds (VOCs) released from the pear fruit (Pyrus communis) in ripened and over-ripened stages using density functional theory (DFT) technique. The geometric stability of Si-NS is studied from the phonon band structure. Further, the electronic property of Si-NS is studied from the energy band gap structure, and the energy gap is found to be 0.46 eV, which exhibits semiconductor property. The outcomes infer that the adsorption of volatiles released from the pear fruit on silicene nanosheet is in the following order hexyl acetate \(\rightarrow\) butyl acetate \(\rightarrow\) butyl butyrate in the ripened stage whereas in the over-ripened stage the adsorption sequence is noticed to be acetic acid \(\rightarrow\) ethyl acetate \(\rightarrow\) 1-butanol. The adsorption property of pear fruit volatiles on silicene nanosheet is documented with the adsorption energy, average energy gap changes, and Bader charge transfer. Moreover, the adsorption of VOCs on silicene nanosheet is also explored using the energy band structure, electron density along with the adsorption sites and density of states (DOS) spectrum. Besides, the findings reveal that the silicene nanosheet can be used to discriminate the quality of pear fruit.