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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Cubic silicane
• monolayer
• 2,2-dimethylbutane
• 2-methylhexane
• adsorption

Acknowledgements

The authors wish to express their sincere thanks to DST, FIST funding (SR/FST/PS-1/2020/135) for financial support.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by DST, FIST funding: [Grant Number SR/FST/PS-1/2020/135].