Exploring the electronic, charge transport and lattice dynamic properties of two-dimensional phosphorene

Abstract

Two-dimensional nanostructures are emerging materials for device applications. Development of the field require materials with high carrier mobility and sufficient band gap. Two-dimensional black phosphorus (phosphorene) is a novel material with potential applications in nanoelectronics. Herein, employing density functional theory, the electronic structure, carrier mobility, structural stability, and Raman active modes of phosphorene are studied. Using PBE functional, it is found that phosphorene shows a direct band gap 0.95 eV. From deformation potential theory, the mobility of phosphorene is found to be of the order of 103 cm2 V−1 s−1, and is found to be nearly same for electrons along x- and y-direction (μx ~ μy), whereas, it is significantly larger for holes (μy = 105.36μx) along y-direction. Also, no softmodes ware seen in phonon dispersion which indicates that phosphorene is dynamically stable material. The vibrational modes at Γ-point shows that all even parity modes are Raman active.