Tuning the electronic and magnetic properties in zigzag boron nitride nanoribbons with carbon dopants AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.014

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Highlights • We study the tuning effects of carbon dopants on the electronic structures and magnetic properties of zigzag boron nitride nanoribbons. • The electronic structures and magnetism can be greatly altered by changing the dopant positions and concentration. • With careful control of the carbon dopant distributions, half-metallic zigzag boron nitride nanoribbons can be achieved. We report a first-principles investigation on the tuning effects of carbon dopants on the electronic structures and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs). In particular, 10-ZBNNR is considered and a supercell with five unit cells is adopted in the calculations. When the supercell is doped by one carbon (C) atom, the dopant tends to substitute the edge atom resulting in a 0.625μB magnetic moment on the dopant and the system becomes a magnetic semiconductor. By changing the dopant position, namely, from the edge to the ribbon center, the nanoribbon transforms from a magnetic semiconductor into a metal. If the edges of the supercell are doped by two C atoms, the nanoribbons become a nonmagnetic semiconductor. With the increase of the dopant concentration, the conductivity of the ZBNNRs can be greatly improved. Especially, with careful design of the dopant distribution, half-metallic ZBNNRs can be achieved.