Atomic structure and mechanical properties of BC_2N superlattice

摘要

Structural motifs for the BC_2N 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_2N 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_2N 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-BC2N 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.