Strain induced anisotropic mechanical and electronic properties of 2D-SiC

Abstract

A silicene derivative of the form SiC was thoroughly investigated on its behaviour with changes in stress varying from around 140 N/m to around 20 N/m and strain from ?0.2 to 0.3. Uniaxial stress (both zigzag and armchair) brought structural changes which reduced the symmetry of the system but biaxial stress brought no change in symmetry and shape of the material. Mechanical stability of the system was maintained upto a considerable stress in both uni- and biaxial cases and the system showed anisotropic behaviour with stress variations. Electronic structural variations showed strain engineering is a convenient method to tune the band gap very effectively causing semiconducting SiC to transform to metallic one at large stresses and direct to indirect bandgap in the semiconducting phase at lower stress. Charge density analysis showed a significant ionic nature of the material in the semiconducting phase. 2018 Elsevier Ltd