Edge stresses of non-stoichiometric edges in two-dimensional crystals
Junkai Deng, Ioanna Fampiou, JZ Liu, Ashwin Ramasubramaniam, NV Medhekar
Applied Physics Letters | AMER INST PHYSICS | Published : 2012
The elastic properties of edges are among the most fundamental properties of finite two-dimensional (2D) crystals. Using a combination of the first-principles density functional theory calculations and a continuum elasticity model, we present an efficient technique to determine the edge stresses of non-stoichiometric orientations in multicomponent 2D crystals. Using BN and MoS as prototypical examples of 2D binary monolayers with threefold in-plane symmetry, we unambiguously compute unique edge stresses of commonly observed non-stoichiometric edges. Our results show that the edge stresses for these structurally distinct orientations can differ significantly from the average values that hav..View full abstract
J.D. and N.M. gratefully acknowledge computational support fom Monash University Sun Grid and the National Computing Infrastructure funded by the Australian Government. I. F. and A. R. acknowledge startup support from the University of Massachusetts Amherst.