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The incompact nature of the vacancy structure can be important in several aspects.
In comparison, the KWON model predicts the split vacancy as the most stable vacancy structure, though it too provides a low energy tetragonal structure.
The dislocation-based (delocalized) vacancy structure, which has been observed in many of the STGBs studied here, may be an intrinsic feature of GBs, and it is of great significance in facilitating GB migration.
It reacts very strongly with vacancies in neighbouring layers to form a six coordinate split vacancy structure, analogous to that found in diamond.
It is proposed that generation of electron-hole pairs leads to a quenching of the electric field strength and consequent modification of the vacancy structure, leading to a decrease in the flux of cation vacancies across the barrier layer.
The difference in relative energies between N-symm and NN-bond structures decreases with increasing size of triangular vacancy structure.
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We have investigated the structural and electronic properties of the triangular vacancy structures of h-BN sheet using first-principles calculations.
Both GSP and KWON tight-binding models give seven vacancy structures of comparable formation energies (except the tetrahedral for GSP and C2v for KWON).
In terms of the GB vacancy structures, our observation46 of possible vacancy delocalization in the dislocation core of the most GBs is consistent with the dislocation-based mechanism demonstrated by Yu and Demkowicz45, and the transmission electron microscopy observations by King and Smith76.
The optimized triangular vacancy structures were found to depend on their vacancy size.
These results agree with the previous theoretical study for the vacancy structures [6].
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