Stability of antiphase line defects in nanometer-sized boron-nitride cones

Details Stability of antiphase line defects in nanometer-sized boron-nitride cones Stability of antiphase line defects in nanometer-sized boron-nitride cones

2004-09-20

arxiv.org/abs/cond-mat/0409512v1

Physics

Condensed Matter

Materials Science

5 two-column pages with 2 figures Accepted for publication in Physical Review B (vol 70, 15 Nov.)

Scientific paper

10.1103/PhysRevB.70.205412

We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be more stable than those without one. We also find that doping the antiphase boundaries with carbon can enhance their stability, leading also to the appearance of localized states in the bandgap. Among the structures we considered, the one with the smallest formation energy is a cone with a carbon-modified antiphase boundary that presents a spin splitting of about 0.5 eV at the Fermi level.

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