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 MoS <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> . 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 MoS <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> nanoribbons are able to be obtained as well. The key results presented here are published in Ref. [1].