Band-Gap Engineering <i>via</i> Tailored Line Defects in Boron-Nitride Nanoribbons, Sheets, and Nanotubes

We perform a comprehensive study of the effects of line defects on electronic and magnetic properties of monolayer boron-nitride (BN) sheets, nanoribbons, and single-walled BN nanotubes using first-principles calculations and Born–Oppenheimer quantum molecular dynamic simulation. Although line defects divide the BN sheet (or nanotube) into domains, we show that certain line defects can lead to tailor-made edges on BN sheets (or imperfect nanotube) that can significantly reduce the band gap of the BN sheet or nanotube. In particular, we find that the line-defect-embedded zigzag BN nanoribbons (LD-zBNNRs) with chemically homogeneous edges such as B- or N-terminated edges can be realized by introducing a B₂, N₂, or C₂ pentagon–octagon–pentagon (5–8–5) line defect or through the creation of the antisite line defect. The LD-zBNNRs with only B-terminated edges are predicted to be antiferromagnetic semiconductors at the ground state, whereas the LD-zBNNRs with only N-terminated edges are metallic with degenerated antiferromagnetic and ferromagnetic states. In addition, we find that the hydrogen-passivated LD-zBNNRs as well as line-defect-embedded BN sheets (and nanotubes) are nonmagnetic semiconductors with markedly reduced band gap. The band gap reduction is attributed to the line-defect-induced impurity states. Potential applications of line-defect-embedded BN nanomaterials include nanoelectronic and spintronic devices