The structure and electronic properties of crimson phosphorus

Abstract

Semiconducting layered phosphorus allotropes, such as black and violet phosphorus, are attracting more and more attention due to their predicted high hole mobilities (up to 1000 cm2 V−2 s−1). Violet phosphorus is assumed to be the intermediate structure between amorphous red phosphorus and black phosphorus. Is there any other reasonable and stable allotrope between them? An unexplored layered phosphorus allotrope, crimson phosphorus, has been predicted by the ab initio method. The crystal structure, elastic moduli, band structure, and charge carrier mobility of crimson phosphorus have been investigated. A higher symmetry with similar energetic stability and a narrower bandgap compared to those of violet phosphorus has been obtained by crimson phosphorus. The hole mobilities of crimson phosphorus have been calculated to be 5383 (μx) and 1072 (μy) cm2 V−1 s−1, which are much higher than those of violet phosphorus (μx: 91 cm2 V−1 s−1 and μy: 27 cm2 V−1 s−1) and black phosphorus (μx: 3525 cm2 V−1 s−1 and μy: 9 cm2 V−1 s−1). Additionally, much higher hole mobility anisotropy has been demonstrated by crimson phosphorus. Lower electron mobility compared with those of black and violet ones has been obtained by crimson phosphorus. The unique electronic properties of crimson phosphorus provide promising 2D materials for desired devices.