Abstract
Since the search for new two-dimensional III–V films with high structural stability and a large gap is urgently required. We propose a universal strategy to obtain a stable material with a large band-gap. Using density functional theory, we study the vibrational and electronic properties of InBi honeycomb film functionalized through fluorine atoms. Also, since selecting a suitable substrate for InBi 2D film functionalized is a very important issue for devices applications, we investigate the dynamic stability and electronic band structures of InBi with fluorination deposited on graphene. Our results show that the predicted geometry can well reproduce the structural parameters, where very well agreement was obtained between the calculated and previous studies for InBi monolayer. Surprisingly, for the two cases of functionalization, which are considered, i.e., a sheet of InBi half functionalized and other fully covered by F atoms; the results indicate that the fluorine atom can stabilize InBi monolayer, where the fluorine removes the imaginary frequency modes from the phonon curve of InBi. Besides, our GGA+vdW calculations show that the band-gap in these two extremes cases is significantly larger than the InBi film with hydrogenation (0.19 eV with GGA+SOC) by ∼0.78 eV and with a methyl group (0.29 eV with GGA+SOC) by ∼0.68 eV. Further, the band-gap obtained for InBi without and with half fluorination deposited on graphene is larger than the InBi film with a methyl group on the h-BN substrate.
Published Version
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