Tuning electronic structures and optical properties of graphene/phosphorene heterostructure via electric field

In this study, we investigated the electronic structures and optical properties of graphene/phosphorene (G/P) heterostructures and their responses to external electric fields through first-principles calculations. The results reveal that vertically stacked monolayer graphene and phosphorene can form heterostructures through weak van der Waals interactions, and that an external electric field can effectively control the band structure of the G/P heterostructure. The dielectric functions of G/P heterostructures are those of a metal and semiconductor in the parallel and vertical polarization directions, respectively, which indicate significant anisotropic optical properties. Various optical parameters such as dielectric functions, absorption coefficient, reflectivity, refractive index, and energy loss spectrum have different effects according to the direction and intensity of the external electric field, and the spectrum peaks shift to the lower-energy zone corresponding to the dielectric functions and optical absorption coefficients of the G/P heterostructure. This research provides a useful theoretical basis for the potential application of G/P heterostructures in nanoelectronics- and optoelectronics-based devices.