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Indirect growth route for , and N-terminated bigger holes. Batoms are in pink and N atoms in blue.
(a) Optimized geometry and Wannier centers of a h-BN sheet with one defect. B atoms are in pink, N atoms are in blue and Wannier centers are in green. ZZ and AC directions are shown. The Wannier states outside the triangle are not disturbed by the defect. (b) Total energy and N-N distance at each corner (inset) as a function of the imposed magnetic moment. (c) Optimized geometry for the system with along with the difference in the spin magnetic charge density projected on the plane of the monolayer. For clearness, only atoms along the borders of the vacancy are included.
(a) Evolution of the total energy for the system with a defect as a function of the uniaxial deformation in the armchair direction. Open triangles, energy difference, , between magnetic states and . (b) Optimized geometry and the Wannier states projected on the plane of the monolayer for the system with at an uniaxial deformation in the armchair direction of 2.4%. For clearness, only atoms along the borders of the vacancy are included. (c) Absolute and relative evolution of the N-N distance in a system with a defect as a function of uniaxial deformation in the armchair direction. Diamond symbols refer to the N-N bond in the zigzag direction, while square symbols are the mean value of both N-N distances as they are presented in (b).
Formation energies (in eV) for different N-edge and B-edge terminated vacancy sizes . The values are given per defect.
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