title: Phosphorus K4Crystal: A New Stable Allotrope.
abstract: The intriguing properties of phosphorene motivate scientists to further explore the structures and properties of phosphorus materials. Here, we report a new allotrope named K4phosphorus composed of three-coordinated phosphorus atoms in non-layered structure which is not only dynamically and mechanically stable, but also possesses thermal stability comparable to that of the orthorhombic black phosphorus (A17). Due to its unique configuration, K4phosphorus exhibits exceptional properties: it possesses a band gap of 1.54 eV which is much larger than that of black phosphorus (0.30 eV), and it is stiffer than black phosphorus. The band gap of the newly predicted phase can be effectively tuned by appling hydrostastic pressure. In addition, K4phosphorus exibits a good light absorption in visible and near ultraviolet region. These findings add additional features to the phosphorus family with new potential applications in nanoelectronics and nanomechanics.
authors.affiliation: Center for Applied Physics and Technology, College of Engineering, Peking University; Key Laboratory of High Energy Density Physics Simulation, Ministry of Education, Beijing 100871, China.|Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China.|Collaborative Innovation Center of IFSA (CICIFSA), Shanghai Jiao Tong University, Shanghai 200240, China.
authors.forename: Jie
authors.initials: J
authors.lastname: Liu
authors.affiliation: Center for Applied Physics and Technology, College of Engineering, Peking University; Key Laboratory of High Energy Density Physics Simulation, Ministry of Education, Beijing 100871, China.|Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China.
authors.forename: Shunhong
authors.initials: S
authors.lastname: Zhang
authors.affiliation: Center for Applied Physics and Technology, College of Engineering, Peking University; Key Laboratory of High Energy Density Physics Simulation, Ministry of Education, Beijing 100871, China.|Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China.
authors.forename: Yaguang
authors.initials: Y
authors.lastname: Guo
authors.affiliation: Center for Applied Physics and Technology, College of Engineering, Peking University; Key Laboratory of High Energy Density Physics Simulation, Ministry of Education, Beijing 100871, China.|Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China.|Collaborative Innovation Center of IFSA (CICIFSA), Shanghai Jiao Tong University, Shanghai 200240, China.
authors.forename: Qian
authors.initials: Q
authors.lastname: Wang