Interlayer stacking and nature of the electronic band gap in graphiticBC2N: First-principles pseudopotential calculations

Using first-principles calculations we establish the equilibrium structure and resolve the dispute on the nature of the electronic band gap of the layer-structured graphitic $\mathrm{B}{\mathrm{C}}_{2}\mathrm{N}$. The calculated results clearly indicate the indirect nature of the band gap and provide a quantitative account for the band gap and the dispersion of the conduction band near the valence band top observed in recent experiments. These results demonstrate the crucial role of the interlayer interaction and the stacking in determining the electronic property of graphitic $\mathrm{B}{\mathrm{C}}_{2}\mathrm{N}$.