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Tunable bandgap of monolayer black phosphorus by using vertical electric field: A DFT study

Using a ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximation (GGA), we investigate the bandgap tuning in monolayer black phosphorus by applying external electric fields perpendicular to the layers. The bandgap continuously decreases with increasing applied electric fields, eventually rendering them metallic. We use the giant Stark effect, which is essentially characterized by an interlayer spacing to explain the rate of change of the bandgap with the applied external field. The atomic distance and charges also contribute to the semiconductor-to-metal transition. Our investigations show the bandgap change for the fabrication of novel electronic and photonic devices.