Strain Effects on the Interaction Between NO2 and the Mo-Edge of the MoS2 Zigzag Nanoribbon

Abstract

Density functional theory based theoretical studies on the interaction of NO2 molecule with the Mo-edge of MoS2 zigzag nanoribbon have been presented in this paper. Effects from uniaxial tensile strain on the structure and physical properties of the nanoribbon and the adsorption process are discussed in detail. Without strain, NO2 dissociates and adsorbs onto the Mo-edge, with an adsorption energy of –0.91 eV, and the nanoribbon is metallic. With strain and without the presence of NO2, the nanoribbon remains metallic. However, with the presence and interaction from NO2, the nanoribbon under strain shows a band gap opening. Meanwhile, there is an increase in the magnitude of the adsorption energy, indicating more stable adsorbed structures with strain.