The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study

The structural, electronic, and optical properties of hydrofluorinated germanene have been studied with different occupancy ratios of fluorine and hydrogen. The hybridization of H-1 s and Ge-4p orbitals in hydrogenated germanene and F-2p and Ge-4p orbitals in fluorinated germanene plays a significant role in creating an energy bandgap. The binding energy and phonon calculations confirm the stability of hydrofluorinated germanene decreases with the increase of the F to H ratio. The value of the energy bandgap decreased by increasing the ratio of F and H. The optical properties have been studied in the energy range of 0–25 eV. Six essential parameters such as energy bandgap (E g ), binding energy (E b ), dielectric constant ε(0), refractive index n(0), plasmon energy (ћω p ), and heat capacity (C p ) have been calculated for different occupancies of H and F in hydrofluorinated germanene for the first time. The calculated values of structural parameters agree well with the reported values.