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

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 (E) 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 (E), Bader charge transfer (Q), and binding energy (E). The calculated E 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.