Analogous Atomic and Electronic Properties between and Defects in Hexagonal Boron Nitride

Figure 1

Optimized atomic structures of (a) neutral , (b) in 1+ charge state, (c) in 1− charge state, and (d) neutral . For each defect, the upper structure depicts the view in the out-of-plane direction, while the lower one is the side (in-plane) view. Distances between two atoms around the missing nitrogen atom are displayed in Å unit. In (c) and (d), the boron atom which protrudes out of the plane is shown in a color (pink) different from that of other boron atoms (green).

(a)

(b)

(c)

(d)