Structure and electronic properties of boron nitride sheet with grain boundaries

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.