Abstract
The allotrope of phosphorous, namely violet phosphorene (violet PNS) is investigated for the possible application as a chemical nanosensor. Initially, the stability of violet PNS is studied from the formation energy, which is observed to be −5.311 eV/atom confirming the stable geometry of violet PNS. The violet PNS is used as a base material to adsorb 2-Methyltetrahydrofuran (Me-THF) and tetrahydrofuran (THF). The adsorption energy of THF and Me-THF on violet PNS exhibits physisorption. The electronic particulars of violet PNS owing to THF and Me-THF are analysed based on the band structure, projected density of states (PDOS), and electron density difference results. Besides, the decrease in the energy band gap of violet PNS is noticed due to THF and Me-THF molecular adsorption. The chemi-resistive character of violet PNS is ensured based on average energy gap variations. Thus, the results support the deployment of violet PNS as a proper base substrate for THF and Me-THF detection.
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