Novel cubic silicane nanosheet as an adsorbing medium for dimethylbutane and methylhexane molecules – a first-principles study

Abstract

The geometric stability and electronic properties of cubic silicane (c-Si12) nanosheet (hydrogenated silicene) are studied based on the first-principles studies. The c-Si12 monolayer nanosheet possesses an energy band gap of 2.259 eV. We deployed the semiconductor c-Si12 nanosheet as a sensing base material for 2,2-dimethylbutane, 2-methylhexane molecules. Moreover, the adsorption energy results disclose the physical adsorption of target molecules on c-Si12 nanosheet. Furthermore, the variation in the electronic properties of c-Si12 nanosheet is evident from the outcome of charge transfer, electron difference density, band structure, and density of states studies. Besides, the relative energy gap variation of c-Si12 nanosheet is taken into count, which reveals the chemo-resistive nature of c-Si12 nanosheet owing to 2,2-dimethylbutane, 2-methylhexane adsorption. Hence, the novel c-Si12 nanosheet can be employed as a sensing substrate for 2,2-dimethylbutane, 2-methylhexane molecules.