1. Hunan Key Laboratory for Micro‐Nano Energy Materials and Devices, Xiangtan University, Hunan, P.R. China;2. School of Physics and Optoelectronics, Xiangtan University, Xiangtan, P.R. China
Abstract:
Phosphorus prefers three‐connected configurations due to its inequivalent sp3‐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. Perspective top view (left) and Magen–David‐like orthographic top view (right) of Hex‐star phosphorene.
