Conducting boron sheets formed by the reconstruction of the \alpha-boron (111) surface

Abstract

Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified and carefully characterized in terms of structural and electronic properties. Our calculations predict the formation of a planar, mono-layer sheet at the surface, which is responsible for conductive surface states. Furthermore, the isolated boron sheet is shown to be the ground state 2D-structure in vacuum at a hole density of \eta=1/5 and is therefore a potential candidate as a precursor for boron nano-structures.