Single-layer crystalline phases of antimony: Antimonenes

Abstract

The pseudolayered character of 3D bulk crystals of antimony has led us to predict its 2D single-layer crystalline phase named antimonene in a buckled honeycomb structure like silicene. Sb atoms also form an asymmetric washboard structure like black phospherene. Based on an extensive analysis comprising ab initio phonon and finite-temperature molecular dynamics calculations, we show that these two single-layer phases are robust and can remain stable at high temperatures. They are nonmagnetic semiconductors with band gaps ranging from 0.3 eV to 1.5 eV, and are suitable for 2D electronic applications. The washboard antimonene displays strongly directional mechanical properties, which may give rise to a strong influence of strain on the electronic properties. Single-layer antimonene phases form bilayer and trilayer structures with wide interlayer spacings. In multilayers, this spacing is reduced and eventually the structure changes to 3D pseudolayered bulk crystals. The zigzag and armchair nanoribbons of the antimonene phases have fundamental band gaps derived from reconstructed edge states and display a diversity of magnetic and electronic properties depending on their width and edge geometry. Their band gaps are tunable with the widths of the nanoribbons. When grown on substrates, such as germanene or Ge(111), the buckled antimonene attains a significant influence of substrates.