期刊
ACS NANO
卷 6, 期 5, 页码 4104-4112出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn300495t
关键词
h-BN sheet; nanoribbon; nanotube; line defect; band gap reduction
类别
资金
- NKBRPC [2011CB921400, 2012CB922001]
- NSFC [21121003, 11004180, 5117223]
- CAS
- Shanghai Supercomputer Center and Supercomputing Center of USTC
- U.S. NSF [DMR-0820521, EPS-1010674]
- ARL [W911NF1020099]
- USTC International Center for Quantum Design of Functional Materials
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0820521] Funding Source: National Science Foundation
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 B-2, N-2, or C-2 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.
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