Non-equivalent zigzag edge stresses for 2D binary compound honeycomb nanoribbons

Abstract

The edge stresses, which are responsible for all physical properties of nanoribbons, always involve two sided non-equivalent edge effects for zigzag honeycomb nanoribbons of two dimensional binary compounds such as BN and MoS2. In present work, we develop an approach to determine the edge stresses of individual non-equivalent zigzag edges. For prototypical system of BN zigzag nanoribbon, the edge stresses of N-terminated and B-terminated zigzag edge are determined. Using this approach, even the edge stresses for particular passivated edges observed in MoS2 nanoribbons are able to be obtained as well. The key results presented here are published in Ref. [1].