Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon - A first-principles analysis.

Abstract We investigated the structural stability of β-tellurene nanoribbon (β-TeNR) and explored the adsorption behaviour of glycine, acetate, and methylamine malodorous molecules on β-TeNR based on ab-initio calculations. Besides, β-TeNR exhibits semiconducting behaviour with a direct energy gap (Eg) of 1.657 eV. In the beginning, the dynamical solidity and geometrical firmness were confirmed with regard to the phonon band spectrum and negative cohesive energy (−3.406 eV/atom), respectively. With the support of band structure and PDOS (projected-density of states), the electronic characteristics of β-TeNR are explored. Provocatively, two dissimilar superior adsorption sites (top &hollow-sites) of chief malodorous on β-TeNR were demonstrated with regard to the average band gap variation (Ega), Bader charge transfer (Q), and binding energy (EB). The calculated EB of preferential interaction sites is found to be in the scope of −0.190 to −1.751 eV referring to mixed physisorption and chemisorption type of interaction upon β-TeNR. The outcomes recommend that β-TeNR can be positively utilised as a chemi-resistor to sense the glycine, acetate, and methylamine molecules in an unpleasant atmosphere.