Structure and electronic properties of boron nitride sheet with grain boundaries
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Using first-principles calculations, the structure, stability, and electronic properties of BN sheets with grain boundaries (GBs) are investigated. Two types of GBs, i.e., zigzag- and armchair-oriented GBs, are considered. Simulation results reveal that the zigzag-oriented GBs are more stable than the armchair-oriented ones. The GBs induce defect levels located within the band gap, which must be taken into account when building nanoelectronic devices.
KeywordsBN sheet GBs First-principles calculations Electronic properties Modeling and simulation
This study was financially supported by the Young Scientists Foundation of Sichuan (09ZQ026-029).
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