Electronic Structure and Optical Properties of CsPbF3-yIy (y=0, 1, 2) Cubic Perovskites

The structural property, electronic structure and optical properties of lead-based halide perovskites CsPbF3-yIy (y = 0, 1, 2) are investigated. The computed electronic structure profile of CsPbF3-yIy (y = 0, 1, 2) reveals that these materials exhibit semiconducting behavior at normal pressure. The energy gap of CsPbF3 is tuned by substituting iodine atoms for fluorine atoms. The optical parameters, such as dielectric function, electron energy loss function, refractive index and reflectivity, are computed. The optical properties of these lead-based halide perovskites against the incident photon energy radiation indicate that these materials can be effective candidates for the solar cell applications.