Nonmetallic substrates for growth of silicene: an ab initio prediction

Abstract

By means of first-principles calculations we predict the stability of silicene layers as buckled honeycomb lattices on Cl-passivated Si(1 1 1) and clean CaF2(1 1 1) surfaces. The van der Waals interaction between silicene and the inert substrate stabilizes the adsorbate system while not destroying the Si pz-derived linear bands forming Dirac cones at the Brillouin zone corners. Only small gaps of about 3 and 52 meV are opened.