Structural motifs for the BC2N 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-BC2N 1x1x 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-BC2N 2x2x2, 3x3x3, and 4x4x4 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.
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0706110-115402 |
| Date | 06 July 2010 |
| Creators | Huang, Zhi-Quan |
| Contributors | Wang-Chuang Kuo, De-Hone Lin, Min-Hsiung Tsai, Feng-Chuan Chuang |
| Publisher | NSYSU |
| Source Sets | NSYSU Electronic Thesis and Dissertation Archive |
| Language | Cholon |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0706110-115402 |
| Rights | unrestricted, Copyright information available at source archive |
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