Efficient step-mediated intercalation of silver atoms deposited on the Bi2Se3 surface

The intercalation of silver atoms into the van der Waals gap of the prototypical three-dimensional topological insulator Bi2Se3 is studied by means of ab initio total-energy calculations. Two possible intercalation mechanisms are examined: penetration from the terrace under the step and penetration via interstitials and/or vacancies of the surface quintuple layer block. It is shown that the former mechanism is strongly preferred over the latter one due to significant energy gain appearing at the step. According to performed estimations, the room temperature diffusion length of silver atoms reaches ten microns within a couple of minutes both on the surface and within the van der Waals gap, which essentially exceeds a typical distance between steps. These results shed light on the mechanism of intercalation of metal atoms deposited on the Bi2Se3 surface. © 2012 Pleiades Publishing, Ltd.We acknowledge partial support from the University of the Basque Country (grant no. GIC07IT36607) and the Spanish Ministerio de Ciencia e Innovation (grant no. FIS2010-19609-C02-00).Peer Reviewe