Abstract
Using first-principles calculations, we investigate the electronic structures and magnetic properties of Fe-chain-embedded zigzag boron nitride nanoribbons (ZBNNRs) with different dimers (B2, N2, C2) in pentagon–octagon–pentagon line defects. The calculations show that Fe atoms spontaneously embed into the center of octagonal rings and form an atomic chain along the line defects. The ferromagnetic states are their ground state. The hydrogen-passivated systems with B2 or N2 dimers are semiconductors with small band gaps, while the C2 dimer result in half-metallic behavior. The strong interaction between the Fe-3d orbitals and the C-2p orbitals turns the ZBNNRs into half-metal from semiconductor. The half-metallic ferromagnetism are also found in other transition-metals embedded ZBNNRs, depending on the types of metals and line defects. Our results provide a means to significantly reduce the band gap of ZBNNRs, and the half-metallic ferromagnetism can be applied to devise spintronics devices.
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