The feasibility analysis of growing the modified borophene on substrates: First-principles calculation

Based on the first-principles calculation, we construct eight modified borophene models on their corresponding substrates. Their electronic structures, the structure parameters and the binding energies are calculated. The adsorption modes of the eight modified borophenes on their substrates are also discussed. From the results, we find that FeB2, TiB2, HfB2,MoB4 and WB4 can be synthetised on SiC (1 1 1) (passivated by H atoms) substrate, and CrB4, B3H and B6O can stably grow on AlN (1 1 1) (passivated by O atoms) substrate. The results of the binding energies show that the interaction between the modified borophenes and their corresponding substrates is van der Waals force. In addition, from the electronic structures, there is no covalent bond interaction. Therefore, the interaction between each other is weak, which makes the intrisic electronic structures of the 2D material can still be retained. Moreover, we also propose an idea of growing hexagonal and triangular boron sheets on the substrate, which utilizes the unsaturated atoms of the substrate boundary to help stabilizing the hexagonal (triangular) boron sheets. The calculation of the optimization and the formation energy shows that the growth of triangular boron sheets on unpassivated SiC (1 1 1) or AlN (1 1 1) substrate is possible in experiment.