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.

由于迫切需要寻找结构稳定性高且间隙大的新型二维III–V薄膜。我们提出了一种普遍的策略来获得具有大带隙的稳定材料。使用密度泛函理论，我们研究了通过氟原子官能化的InBi蜂窝薄膜的振动和电子性能。此外，由于为功能化的InBi 2D膜选择合适的衬底是器件应用中非常重要的问题，因此我们研究了在石墨烯上沉积氟化物的InBi的动态稳定性和电子能带结构。我们的结果表明，预测的几何形状可以很好地再现结构参数，其中InBi单层的计算结果与先前研究之间取得了很好的一致性。出乎意料的是，对于两种功能化情况，被认为是，一块被功能化且其他完全被F原子覆盖的InBi薄片；结果表明，氟原子可以稳定InBi单层，其中氟从InBi的声子曲线中去除了虚数模。此外，我们的GGA + vdW计算结果表明，在这两种极端情况下，带隙明显大于加氢的InBi薄膜（带GGA + SOC的0.19 eV）和带甲基的InBi薄膜（带GGA +的0.29 eV约0.78 eV）。 SOC）约为0.68 eV。此外，对于在石墨烯上不沉积和具有半氟化的InBi获得的带隙大于在h-BN衬底上具有甲基的InBi膜。其中氟从InBi的声子曲线中去除了虚数频率模式。此外，我们的GGA + vdW计算结果表明，在这两种极端情况下，带隙明显大于加氢的InBi薄膜（带GGA + SOC的0.19 eV）和带甲基的InBi薄膜（带GGA +的0.29 eV约0.78 eV）。 SOC）约为0.68 eV。此外，对于在石墨烯上不沉积和具有半氟化的InBi获得的带隙大于在h-BN衬底上具有甲基的InBi膜。其中氟从InBi的声子曲线中去除了虚数频率模式。此外，我们的GGA + vdW计算结果表明，在这两种极端情况下，带隙明显大于加氢的InBi薄膜（带GGA + SOC的0.19 eV）和带甲基的InBi薄膜（带GGA +的0.29 eV约0.78 eV）。 SOC）约为0.68 eV。此外，对于在石墨烯上不沉积和具有半氟化的InBi获得的带隙大于在h-BN衬底上具有甲基的InBi膜。