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Nanomaterials 2022, 12, 1028 12 of 16 Figure 8. The total and projected density-of-states (TDOS/PDOS) plots for the sB, β12, and GN after the adsorption process of BNZ and HFB at the most energetically favorable adsorption sites in the vertical and parallel configurations. The Bp/Cp/Fp and Hs represent the p-orbital and s-orbital of boron (B)/carbon (C)/fluorine (F) and hydrogen (H) atoms, respectively. As illustrated in Figure 7, the TDOS peaks at the Fermi level in the case of both pure sB and β12 surfaces were not zero, highlighting the metallic property of the examined sheets. In addition, the peaks of the pure sB and β12 surfaces were found to have a high value of TDOS near the Fermi level, ensuring the conductivity of the surfaces. With regard to the TDOS of the pure GN surface, there was a Dirac point at the Fermi level (Figure 7), which was consistent with that of the band structure affirmations. From the PDOS results illustrated in Figure 7, the p-orbital of the B and C atoms showed the main contribution in the TDOS peaks of the pure sB/β12 and GN sheets, respectively. Based on the PDOS peaks of the sB and β12 surfaces shown in Figure 8, the peaks of the p-orbital of the B atoms exhibited the dominant contribution to the TDOS near the Fermi level. In comparison, the s-orbital of hydrogen atoms made a frail contribution in the adsorption process.PDF Image | Borophene and Pristine Graphene 2D Sheets
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