Electronic and optical properties of pentagonal-B₂C monolayer: A first-principles calculation

The electronic and optical properties of pentagonal B 2 C (penta-B 2 C) monolayer are investigated by means of the first-principles calculations in the framework of the density functional theory. The cohesive energy consideration confirms the good stability of the B 2 C nanostructure in this phase. The electronic band structure reveals that the valence band maximum (VBM) is located at [Formula: see text]-point of the first Brillouin zone (BZ) whereas the conduction band minimum (CBM) is situated at the center of the BZ, resulting in an indirect energy bandgap of about 1.5 eV. Furthermore, a calculated low absorption and low reflection of the material in low energy ranges denote the transparency of the B 2 C monolayer in the investigated range for normal light incidence. The obtained results may find application in fabrication of future opto-electronic devices.

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