Energetics and electronic structures of MoS₂ nanoribbons

Abstract

We study the energetics and electronic structures of MoS 2 nanoribbons with clean armchair, chiral, and zigzag edges by conducting the first-principle total energy calculations based on the density functional theory. Our calculations showed that the nanoribbon with zigzag edges is the most stable among the ribbons studied here. The ribbons with armchair or near armchair edges are semiconductors with direct band gap at the Γ point, owing to the large edge relaxation reducing unsaturated nature of edge atoms, while the ribbons with zigzag and near zigzag edges are metals with the finite density of state at the Fermi level. According to the asymmetric atomic arrangement in ribbons with the chiral and zigzag edges, they have polarity normal to the ribbon, which monotonically increase with increasing the edge angle.

Structural Diversity of Single‐Walled Transition Metal Dichalcogenide Nanotubes Grown via Template Reaction

“…[61,62] According to theoretical studies, the edges of zigzag MoS 2 nanoribbons are more stable than those of armchair and chiral configurations. [63,64] Therefore, the growth rate of zigzag MoS 2 NTs is also expected to be significantly slower than that of larger-angle types. Another reason for the lack of the zigzag species may be that the strain energy for the zigzags is greater than that for the armchairs with similar diameters.…”