Appearance of Flat Bands and Edge States in Boron--Carbon--Nitride Nanoribbons

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The presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attractive properties of nanocarbon materials, but it is believed that they are quite fragile states and disappear when B and N atoms are doped around the edges. In this letter, we theoretically investigate the electronic and magnetic properties of boron--carbon--nitride (BCN) nanoribbons with zigzag edges where the outermost C atoms on the edges are alternately replaced with B and N atoms using the tight binding model and Hubbard model. The band structures of BCN nanoribbons show flat bands at the Fermi level, which are quite similar to those in zigzag graphene nanoribbons, but the corresponding charge and spin distributions in the edge states are different between them. The edge states in BCN nanoribbons exhibit sublattice broken characters. Using first-principles calculations, we confirm the validity of the calculations. BCN nanoribbons have flat bands at the Fermi level in both H<inf>2</inf>rich and poor environments.
2013-08-15