Density functional theory calculation of edge stresses in monolayer MoS${}_2$

Abstract

We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS${}_2$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS${}_2$ 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 MoS${}_2$ monolayer. The edge energy and edge stress is found to converge for both chiralities for nanoribbon widths larger than about 1 nm.

10 pages, 4 figures

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Cited by in corpus (4)

• Visualization of defect-induced excitonic properties of the edges and grain boundaries in synthesized monolayer molybdenum disulfide
• Atomically Thin Metallenes at the Edge
• Understanding Substrate Effects on Two-Dimensional MoS2 Growth: a Kinetic Monte Carlo Approach
• The Bulk Penetration of Edge Properties in Two-Dimensional Materials