Electronic Structures of BC₂N Nanoribbons

Abstract

We reveal a rich variety of electronic and magnetic properties of H-terminated BC2N nanoribbons (BC2NNRs) by using extensive first-principles calculations. Zigzag edged BC2NNRs (z-BC2NNRs) can be semiconducting or metallic depending on the alignment of edge atoms. In particular, magnetic and even half-metallic behaviors can appear in some edged z-BC2NNRs when the ribbon width is over a critical value. Armchair-edged BC2NNRs also can be semiconducting or metallic but determined by the proportion of carbon, nitrogen, and boron atoms in the ribbons. The band gaps of all semiconducting BC2NNRs can be explained by a universal mechanism that is due to the charge polarization between the opposite edges, which is impaired with increasing ribbon width.

Order–disorder transition in a two-dimensional boron–carbon–nitride alloy

“…Two isomers were found to be dominant structures in Fig. 3h, which match the two ARTICLE most stable configurations among various h-BC 2 N polymorphic structures predicted by Liu et al 5 and Lu et al 22 In type I isomer (inset in the right corner of Fig. 3h), the unit cell contains eight atoms and each C atom has a C, B and N nearest neighbour, whereas each B (N) has two C and one N (B) as nearest neighbours.…”

Structural and electronic properties of hybrid graphene and boron nitride nanostructures on Cu

“…Two-dimensional BC 2 N nanostructures have also received theoretical attention 11,12 , although experimental realization has not been reported yet.…”

Theoretical study of edge states in BC2N nanoribbons with zigzag edges

“…As an example, we shall consider the BC 2 N nanoribbon shown in Figure 4a, which was introducedin [20] as BB-CC model. Here, we shall call the nanoribbons as model F. The model F nanoribbon is made of the other BC 2 N sheet of the model II defined in [17].…”

“…The stabilities and electronic properties of BC 2 N sheets were investigated by several authors [17-19]. The electronic and magnetic properties of nanoribbons made with BC 2 N sheets were also investigated by several authors [20-24]. The magnetism in BC 2 N nanoribbons is predicted [20,21,23,24].…”

“…The electronic and magnetic properties of nanoribbons made with BC 2 N sheets were also investigated by several authors [20-24]. The magnetism in BC 2 N nanoribbons is predicted [20,21,23,24]. Xu et al reported the presence of linear dispersion when atoms are arranged as C-B-N-C in the transverse direction [22].…”