Citation:
Gonçalves JA, Batista RJC, Tromer R, Azevedo S. Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges. Chemical Physics Letters [Internet]. 2019;727:126 - 132.
Abstract:
Energetics and electronic properties of three-layered hBN nanoribbons, with reconstructed edges, were investigated, using density functional theory. Such edges present lines of pentagonal and heptagonal rings, where homopolar B-B and N-N bonds exist. The homopolar bonds and their distribution, determine the energetic stability of hBN nanoribbons. The structures with the lowest amount of homopolar bonds presents a value of formation energy smaller than the single hBN layer, which suggests that such kind of reconstruction may indeed occur in real three-layered hBN systems. In addition, our results suggest that reconstructed edges on hBN nanoribbons are more stable than their carbon counterparts.