The phosphorene under the external electronic field and strain

摘要

Using the ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximation (GGA), we investigate the bandgap tuning in monolayer phosphorene in terms of applying external electric fields perpendicular to the layers. The bandgap continuously decreases with the applied electric fields, eventually rendering them metallic. The phenomenon is explained by the giant stark effect. The interlayer P-P distance also result in the semiconductor-to-metal transition. The phosphorene exhibits the significant bandgap tuning ability under different strains with 5% variation. Our investigations show the bandgap change for the fabrication of novel electronic and photonic devices.