First-Principles Analysis of Corrugations, Elastic Constants, and Electronic Properties in Strained Graphyne Nanoribbons

Abstract

Density functional calculations have been performed to analyze atomic corrugations, Young’s modulus, Poisson’s ratio, and the electronic structure of monolayer graphyne ribbons under uniaxial strains within generalized gradient approximations. Within particular asymmetrical critical compressive (ecrc) and tensile (ecrt) strains, graphyne ribbons will undergo a reversible deformation, which is interpreted within a framework of linear elastic stress–strain response. From the energy-displacement relations, the two-dimensional Young’s modulus is obtained, and it increases along with the width increasing. When the compressive strain is beyond ecrc, unidirectional corrugations perpendicular to the strain direction are formed in narrower ribbons, and transverse and longitudinal corrugations are formed in wider ribbons. When the tensile strains exceed ecrt, all ribbons undergo longitudinal corrugations before fracture. The corrugation wavelength is practically not dependent on the applied strain but on the ribbon...