화학공학소재연구정보센터
Chemical Physics Letters, Vol.727, 126-132, 2019
Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges
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.