Sensing ability of Liquefied Petroleum Gas by Epsilon phosphorene nanosheets - a DFT investigation

Abstract

The adsorption attributes of propane and butane vapours on epsilon phosphorene nanosheets (ε-PNS) are studied based on the DFT method. The major constituents of Liquefied Petroleum Gas (LPG) are propane and butane vapours. The structural stability of ε-PNSis ascertained with the formation energy. The formation energy of ε-PNS is recorded as -5.086 eV/atom. Moreover, the band gap of ε-PNS is found to be 0.369 eV, indicating the semiconductor behaviour. Furthermore, the adsorption of propane and butane vapours on ε-PNSchanges the electronic properties of ε-PNS, which are revealed from the band structure and projected density of states variations. Also, the charge transfer and variation in the electron density are observed due to adsorption of propane and butane molecular adsorption on ε-PNS. The outcome support that ε-PNScan be deployed as chemical nanosensor for detection of LPG leak in the vicinity.