Stable single-layer structure of group-V elements

Abstract

In addition to stable single-layer buckled honeycomb and washboard structures of group-V elements (or pnictogens P, As, Sb, and Bi) we show that these elements can also form two-dimensional, single-layer structures consisting of buckled square and octagon rings. An extensive analysis comprising the calculation of mechanical properties, vibration frequencies, and finite-temperature ab initio molecular dynamics confirms that these structures are dynamically and thermally stable and suitable for applications at room temperature and above. All these structures are semiconductors with a fundamental band gap, which is wide for P but decreases with increasing row number. The effect of the spin-orbit coupling decreases the band gap and is found to be crucial for Sb and Bi. These results are obtained from first-principles calculations based on density functional theory.