Computational studies of silicene on silver surfaces

Abstract

Silicon bulk presents a strong preference for sp3 hybridization and hence will not form 2D materials spontaneously. Standalone silicene does not exist, however, theoretical studies have predicted silicene is stable once formed. During the last decade, several experimental groups achieved the synthesis of silicene as sheets and nanoribbons on a number of substrates, with silver being used most. In this chapter we review the computational studies of silicene adsorption on Ag(110) as nanoribbons, and on Ag(111) as nanosheets. On Ag(110), silicene nano-ribbons present a characteristic length of about 16 Å, with an arched shape. On Ag(111), several super-structures exist with different degrees of buckling, resulting in a variety of scanning tunnelling microscopy (STM) images, with remarkable resemblance to those experimentally obtained.