Electronic signal for mechanical failure in two-dimensional g-SiC

Abstract

It is non-trivial to identify mechanical failure using first-principles calculations as only long-wave phonons are used in these models due to size limitations. Here, we propose a new criterion to predict the mechanical failure by electronic bandgap closure in graphene-like two-dimensional silicon carbide (g-SiC) monolayer. The electronic bandgap decreases with strain and closes beyond the ultimate strain. This mechano-electronic coupling suggests that the onset of the zero bandgap and the correlation between electronic bandgap and ultimate strain could be used to predict the ideal mechanical failure of g-SiC monolayers.