Beryllium decorated armchair BC2N nanoribbons: coexistence of planar tetracoordinate carbon and nitrogen moieties

Abstract

Planar tetracoordinate carbon and nitrogen (ptC and ptN) are the most important members in planar tetracoordinate chemistry. On the other hand, the isostructure of graphene, hexagonal monolayer boron–carbon–nitrogen (i.e., h-BC₂N) has been viewed as one of the most potential materials in many fields. In this paper, we make the first attempt to design a structure with the coexistence of ptC and ptN moieties by using edge-decoration of armchair BC₂N nanoribbons (aBC₂NNR) using various atomic types. Among them, one new structure with alternate ptC and ptN moieties via Be-decorated aBC₂NNR has been obtained, and its excellent thermal stability is confirmed by using the global minimization method and molecular dynamic simulations. The electronic conductivity of aBC₂NNR undergoes a change from semiconductor to conductor before and after Be atom decoration. Especially, large spin-splitting behavior is induced in aBC₂NNR via partially Be atom decoration. Our work will be helpful not only for enriching ptC and ptN chemistry, but also providing a promising candidate to act as a spintronic device.