Methyl and Ethyl mercaptan molecular adsorption studies on novel Kagome arsenene nanosheets - A DFT outlook

Abstract

The feasibility of detecting the presence of two mercaptan molecules, methyl mercaptan and ethyl mercaptan in the surroundings using Kagome-Arsenene nanosheet (Kagome-AsNS) are scrutinized by applying density functional theory method. The geometrical durability is verified using formation energy as −7.211 eV and the electronic attributes namely the energy band gap using band structure and projected density of states spectrum along with electron density are examined for pristine and mercaptan molecules adsorbed Kagome-AsNS. Among the three adsorption sites studied (bridge, hollow and triangle), triangle-site adsorption of mercaptan molecules on Kagome-AsNS is accounted to induce a desirable electron-level modification in the present study. Moreover, the adsorption features namely Bader charge transfer, surface assimilation energy and average band gap changes are rendered to further proclaim the utilization of Kagome-Arsenene nanosheet to detect methyl mercaptan and ethyl mercaptan molecules.