Difluorophosphorane-Flattened Phosphorene through Difluorination.

We computationally showed that by difluorination of phosphorene we can make a new material difluorphosphorane (DFP) with perfectly planar honeycomb structure out of phosphorus atoms with fluorine atoms attached to every phosphorus atom from above and below. The structure is dynamically stable. It is a semiconductor with a direct band gap of 4.51 eV and an indirect band gap of 3.88 eV. We hope that with the passivation this new DFP material if made could find many applications in nanoelectronics.