Atomic structure and mechanical properties of BC2N superlattice

Abstract Structural motifs for the BC 2 N superlattices were identified from a systematic search based on a greedy algorithm. Using a tree data structure, we have retrieved seven structural models for c-BC 2 N 1 × 1 × 1 lattice which were identified previously by Sun et al . [Phys. Rev. B 64, 094108 (2001)]. Furthermore, the atomic structures with the maximum number of C–C bonds for c-BC 2 N 2 × 2 × 2, 3 × 3 × 3, and 4 × 4 × 4 superlattices were found by imposing the greedy algorithm in the tree data structure. This new structural motif has not been previously proposed in the literature. A total of up to 512 atoms in the c-BC 2 N superlattice are taken into consideration. The atoms in these superlattices are in diamond-like structural form. Furthermore, the C atoms, as well as B and N atoms, form the octahedral motif separately. The octahedral structure consisting of C is bounded with {111} facets, and each facet is interfaced to a neighboring octahedral structure consisting of B and N atoms. The electronic and mechanical properties of newly identified low energy structures were analyzed.