First-principles calculations of mechanical and electronic properties of silicene under strain

Abstract

We perform first-principles calculations of mechanical and electronic properties of silicene under strains. The in-plane stiffness of silicene is much smaller than that of graphene. The yielding strain of silicene under uniform expansion in the ideal conditions is about 20%. The homogeneous strain can introduce a semimetal-metal transition. The semimetal state of silicene, in which the Dirac cone locates at the Fermi level, can only persist up to tensile strain of 7% with nearly invariant Fermi velocity. For larger strains, silicene changes into a conventional metal. The work function is found to change significantly under biaxial strain. Our calculations show that strain tuning is important for applications of silicene in nanoelectronics.