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Nanomaterials 2022, 12, 1028 10 of 16 3.4. Band Structure Calculations Electronic band structure analyses were performed to illuminate further the effects of the adsorbed π-systems (i.e., BNZ and HFB) on the electronic properties of the investigated 2D sheets. Using the PBE function, the band structure calculations of the pure 2D sheets were carried out along the high-symmetry points of the Brillouin zone and are depicted in Figure 5. Moreover, the band structures were investigated for the π-system···2D sheet complexes at the most energetically favorable adsorption sites to determine the effect of the adsorption process on the electronic properties of the 2D sheets (Figure 6). Figure 5. Band structure plots for the pure surfaces of sB, β12, and GN along the high-symmetry points of the Brillouin zone. The Fermi energy is set to zero-energy. Figure 6. Band structure 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 Fermi energy was set to zero-energy.PDF Image | Borophene and Pristine Graphene 2D Sheets
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