Monolayer black phosphorus: Tunable band gap and optical properties

Abstract

Black phosphorus, with its tunable optical band gap, has gained significant interest due to its potential applications in optoelectronics. In this study, a first-principles approach based on density functional theory is used to examine the effects of Sc, Mn, and Ni doping on the electronic structure and optical properties of black phosphorus. The results indicate that the addition of impurity atoms with varying radii leads to a shift in the position of atoms surrounding the doping site. The band gaps of the doped systems are all reduced, with the most significant reduction observed in the Ni-doped system. Compared to intrinsic black phosphorus, the doped systems exhibit higher values of the imaginary part of dielectric function, optical absorbance, refractive index, and extinction coefficient in the visible and infrared regions. These findings suggest that Sc, Mn, and Ni-doped black phosphorus are suitable for optoelectronic devices, offering improved performance in the visible and infrared spectrum.