Novel orthorhombic silicane nanosheet as a sensing material for acrolein and propanol—a first-principles investigation

Abstract

Currently, the elemental monolayer materials attracted great interest among the research communities due to their stability, selectivity, and sensitivity towards hazardous vapour or gas molecules. In this research work, we deployed an orthorhombic silicane nanosheet (Ortho-SiNS) as a sensing element to detect acrolein and propanol at ambient conditions. Initially, the structural firmness of Ortho-SiNS is verified with the support of formation energy. Subsequently, the electronic features of the base substrate are discussed using band structure along with projected density of states maps. The estimated energy gap of Ortho-SiNS is found to be 4.179 eV. The interaction behaviour of target air pollutants on Ortho-SiNS is investigated by ascertaining Bader charge transfer, relative band gap changes, and adsorption energy. In the present work, the adsorption energy is calculated in the scope of −0.305 eV to −1.039 eV, which validates the physisorption of acrolein and propanol on Ortho-SiNS. The outcomes recommended that the Ortho-SiNS can be employed as a promising chemical sensor to sense acrolein and propanol molecules from cigarette smoke.