Polysilyne chains bridged with beryllium lead to flat 2D Dirac materials

Abstract

Abstract Polysilyne with repeating disilyne units, a silicon analogue of polyacetylene, has a high potential for application to various novel silicon-based electronic devices because of the unique properties of Si=Si units with a smaller HOMO–LUMO energy gap than that of C=C units. However, one-dimensional (1D) polysilyne has not been synthesized yet. Here we propose a planar and air-stable two-dimensional (2D) silicon-based material with one-atom thickness consisting of beryllium-bridged 1D all-trans polysilyne, based on the first-principles calculations. The flat structure of 1D polysilyne, which is essential for the air stability of silicon π-electron conjugated systems, is realized by embedding polysilyne in a planar sheet. It was found that the 2D crystal optimized at the rhombus unit cell with the D 2h group symmetry is a silicon-based Dirac semimetal with linear dispersion at the Fermi energy and hosts anisotropic Dirac fermions.