Uniaxial strain engineering of the electronic and optical properties of phenyl-functionalized black phosphorus

Abstract

The electronic and optical properties of phenyl-functionalized black phosphorus (phenyl-BP) under uniaxial strain engineering were investigated using first-principles calculations. It revealed that the overall transitions from semiconductor to metallic properties were observed in the phenyl-BP. Notably, when 4% tensile strain was exerted along the armchair direction, phenyl-BP was restored to a p-type semiconductor with a smaller gap of 0.60 eV. Furthermore, compressive strain enhanced its ability to absorb ultraviolet light and high photon energy region around 14 eV. Our results suggested that the strain-induced properties of phenyl-BP provided a theoretical guidance for realizing its full potential in optoelectronic applications.