Abstract
We propose a new structure for the graphite-like BC2N, other than the one proposed in Liu et al. (Phys. Rev. B 39, 1760, 1989). We compare it with the older structure and show that it has a lower energy. The band structure calculations of a single sheet of this new structure show that it is a semiconductor with a very small band gap of 0.25 eV, whereas an AA stacking of BC2N layers of this structure behaves like a metal. Because of the similarity of this structure with the boron layers in MgB2, we propose to intercalate the layers of the new structure of BC2N with the magnesium atoms to obtain Mg2BC2N. The band structure calculations of this new structure show an unusually large metallic density of states at the Fermi level, much higher than that of MgB2. This leads us to expect Mg2BC2N to be a superconductor with a higher T c.
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Benkraouda, M. Electronic Properties of a New Structure of BC2N and Its Intercalation with Magnesium: Possibility for a New High-Tc Superconductor. Journal of Superconductivity 15, 659–662 (2002). https://doi.org/10.1023/A:1021284216694
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DOI: https://doi.org/10.1023/A:1021284216694