First-principles prediction of a novel hexagonal phosphorene allotrope

Phosphorus prefers three-connected configurations due to its inequivalent sp(3)-hybridization. In the past year, many quasi two-dimensional three-connected networks were proposed as possible phosphorene allotropes. In this Letter, a new quasi two-dimensional three-connected network is proposed as a new potential phosphorene allotrope (Hex-star). Based on first-principles method calculations, the structure, stability and electronic properties of Hex-star were systematically investigated. Our results indicate that Hex-star is dynamically stable and it is a semiconductor with quasi-direct band gap of 1.81 eV based on HSE06 method. [GRAPHICS] Perspective top view (left) and Magen-David-like orthographic top view (right) of Hex-star phosphorene. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim