Density functional theory calculation of edge stresses in monolayer MoS2

Abstract

We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS2 nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS2 nanoribbons are found to be tensile, indicating that their lowest energy configuration is one of compression in which Mo-S bond lengths are shorter than those in a bulk, periodic MoS2 monolayer. The edge energy and edge stress is found to converge for both chiralities for nanoribbon widths larger than about 1 nm.