Phosphoborane nanosheets as a sensing element for liquefied petroleum gas – A first-principles study

Abstract

Nowadays, elemental monolayer materials are focused by the research communities due to their excellent selectivity, sensitivity, and stability toward air pollutants. In the present work, we deployed stable phosphoborane as a sensor to detect Liquefied Petroleum Gas (LPG) gases, namely isobutane and n-propane. Initially, the structural stability of pure phosphoborane is verified by cohesive energy. Further, the electronic characteristics of phosphoborane are studied with the support of band structure and projected density of states (PDOS) spectrum. The band gap of phosphoborane is calculated to be 2.734 eV (hybrid-GGA/B3LYP) which shows a semiconducting nature. Significantly, the adsorption properties of isobutane and n-propane molecules on phosphoborane are studied by ascertaining adsorption energy, relative band gap variation, and Mulliken charge transfer. In particular, the computed adsorption energy is noticed in the physisorption regime (−0.225 eV to −0.774 eV) and the Mulliken charge transfer is found in the range of 0.027 e to 0.223 e that infers the proposed phosphoborane is a promising sensor to detect the LPG molecules.