Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

The inherited insulating behavior of hexagonal boron nitride (h-BN) monolayer restricts its application in several optoelectronic devices, so finding a technique to reduce the bandgap allows it to possess the semiconducting functionality. Here, an experimentally feasible fluorinated hexagonal boron nitride (FBNF), a structurally, dynamically, and mechanically stable monolayer is reported by using density functional theory calculations. The significant geometrical transformation from planer h-BN to buckled FBNF softens the structure by retaining the mechanical isotropy and structural symmetry. Remarkably, the induced direct bandgap semiconducting behavior after fluorination enhances the optical absorbance and reflectivity reduces energy loss, creates strong optical anisotropy, and makes FBNF monolayer is a proper material in the optoelectronic and nanomechanical applications