Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 8, Issue 8, Pages 1513-1519Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2011.1844
Keywords
BN Nanosheets; Vacancies; Electronic Structure; Magnetic Properties
Categories
Funding
- NSFC [21073096]
- NCET in China [08-0293]
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Density functional theory (DFT) computations were performed to investigate the geometries, energetics, and electronic and magnetic properties of H- or O-saturated vacancies in monolayer BN sheets. B and N vacancies saturated with oxygen atoms show remarkable structural reconstruction, while those saturated with hydrogen atoms do not, and full H-saturation is more preferred. H-saturation basically recovers the electronic structure of BN nanosheets with B or N vacancies, while O-saturation presents variable band structures and spontaneous magnetism. Saturating vacancies with H or O provides new paths for tuning and switching the electronic and magnetic performances of BN nanosheets for potential applications to electronic and spintronic nano-devices.
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