Fig. 5: The electronic bands and band gap of square–octagon Stone–Wales line defect in hexagonal boron nitride.
From: Stone–Wales defects in hexagonal boron nitride as ultraviolet emitters
a Structure of square–octagon Stone–Wales line defect (see ref. 33). The density of the defect was varied by adding pristine h-BN units in the b direction with increasing the distance between the defects which releases the strain induced by the defect. The nitrogen atoms from the neighbour unit cell is depicted along a direction for showing the square defect. b HSE band structure for b = 12 defective lattice. Red curves are the valence band maximum (VBM) and conduction band minimum (CBM) of the pristine h-BN, whereas the other coloured bands are the defect related bands near the VBM and CBM. c Shift of the electronic band gap as a function of the distance between the line defects and self-induced stress between the defects as obtained by HSE. We plot the isotropic planar stress (1/2 [pxx + pyy]) with a vacuum size of 2.5 nm between the h-BN sheets.
