Abstract: The first-principles pseudo-potential plane wave method is used to calculate the geometric structure, band structure, Mulliken population analysis, differential charge density and optical properties of the new two-dimensional material phosphorene doped with impurities (X=C, Al). Results show that the phosphorene structure is distorted after impurity doping, but structure of the doping system is stable. After C doped, the Fermi energy level enters the valence band, the band gap becomes narrower and it becomes a direct band gap of 0.826 eV. After Al doped, the system becomes an indirect band gap semiconductor with a slightly widened band gap of 0.965 eV. Both Mulliken population analysis and differential charge density analysis show that the charge distribution of the system shifts after doping, charge accumulation occurs near C atom, and charge consumption occurs near Al atom. The optical properties in the (1 0 0) polarization direction are calculated. In the range of red light and infrared light, the capacity of phosphorene material to store electromagnetic energy is reduced after C doped, and the capacity to store electromagnetic energy is enhanced after Al doped. The refractive index n0 decreases after C doped, while the refractive index n0 increases after Al doped. The peaks of absorption coefficient and reflectivity decrease. The phosphorene materials can be used as light storage materials before and after doped. The above results indicate that the photoelectric properties of the phosphorene material can be modulated by C and Al doped according to actual needs.

Key words: materials, photoelectric properties, doping, phosphorene