Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene.

Motivated by the challenges in the harnessing of energy and the continuing trend of miniaturizing devices, an exhaustive evaluation of the electronic, mechanical and piezoelectric properties of surface modified penta-graphene (PG), including fluorinated PG (F-PG-F), hydrofluorinated PG (H-PG-F) and hydrogenated PG (H-PG-H), was carried out via a first-principles approach based on density functional theory. We first predicted the H-PG-F system and calculated its phonon dispersion and magnetic properties. All three systems were found to exhibit an e piezoelectric effect, and the e (96.