Abstract

The electronic properties of silicane and adsorption behavior of two distinct aldehyde and three various alcohol vapors on silicane nanosheet are investigated using density functional theory method. The present work gives the insight on possible applications of silicane nanosheet as a chemical nanosensor. The density of states spectrum provides vision on the electronic properties of silicane nanosheet. The variation in the band gap confirms the possible use of monolayer silicane for the detection of volatile organic compounds. The adsorption properties of aldehyde and alcohol vapors on silicane nanosheet are studied in terms of adsorption energy, Mulliken charge transfer, HOMO–LUMO gap and average energy gap variation. The most favorable adsorption sites of aldehyde and alcohol molecules on silicane nanosheet are studied at an atomistic level. The adsorption of alcohol molecules on silicane nanosheet is found to be more favorable than aldehyde molecules. The findings suggest that the monolayer silicane nanosheet can be used to detect the presence of alcohol vapors in the environment.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.