Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets-a DFT outlook

The adsorption properties of benzyl chloride and benzyl bromide on tetragonal silicane (tetra-silicane) are studied based on the density functional theory. The tetra-silicane possesses a stable structure with an energy band gap of 2.887 eV. Besides, the hydrogenation along the vertical directions increases the band gap of tetra-silicane suitable as an adsorbing material for benzyl chloride and benzyl bromide molecules. We observed the changes in the electronic properties of tetra-silicane due to target molecules' adsorption, which is evident from charge transfer, electron density difference diagrams, band structure, and projected density of states spectrum. The tetra-silicane exhibits chemo-resistive properties owing to benzyl chloride and benzyl bromide molecular adsorption. The current report will open the gate in the new sensing material towards benzyl chloride and benzyl bromide molecules, which are classified under chemical warfare agents.

Automated summary

The adsorption properties of benzyl chloride and benzyl bromide on tetragonal silicane were studied using density functional theory. Tetra-silicane showed a stable structure with a band gap of 2.887 eV. Hydrogenation along the vertical directions increased the band gap, making tetra-silicane suitable for adsorbing benzyl chloride and benzyl bromide molecules. The electronic properties of tetra-silicane changed upon adsorption, as evident from charge transfer, electron density difference diagrams, band structure, and projected density of states spectrum. Tetra-silicane exhibited chemo-resistive properties when adsorbing benzyl chloride and benzyl bromide molecules. This study opens new possibilities for sensing materials to detect these chemical warfare agents.