Small Band-Gap Graphitic CBN Layers

Journal Of Physics And Chemistry Of Solids 59, 1303 - 1308 (1998)

Small Band-Gap Graphitic CBN Layers

H.-Y. Zhu, D.J. Klein, N.H. March, A. Rubio

Electronic band structure computations for a perfect hexagonal layer of CBN have been performed via density functional theory using the local density approximation to the exchange-correlation potential. A small band gap of ~0.2 eV is thereby obtained, with the band gap being offset away from the central Γ-point of the two-dimensional Brillouin zone. These results are rationalized in terms of a simple empirical Hückel model, for which simple structural criteria for a zero band gap are noted. Special attention is paid to the case with a minimum content of carbon, and some comparison is made to earlier band structures for two different geometrical layers of C2BN.

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