期刊
CHINESE PHYSICS B
卷 24, 期 8, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/24/8/086806
关键词
domain boundaries; silicene; line defect; density functional theory
资金
- National Natural Science Foundation of China [61390501, 51325204]
- National Basic Research Program of China [2011CB808401, 2011CB921702]
- Tainjin Supercomputing Center, Chinese Academy of Sciences
By using density functional theory (DFT)-based first-principles calculations, the structural stability and electronic properties for two kinds of silicene domain boundaries, forming along armchair edge and zigzag edge, have been investigated. The results indicate that a linkage of tetragonal and octagonal rings (4 vertical bar 8) appears along the armchair edge, while a linkage of paired pentagonal and octagonal rings (5 vertical bar 5 vertical bar 8) appears along the zigzag edge. Different from graphene, the buckling properties of silicene lead to two mirror symmetrical edges of silicene line-defect. The formation energies indicate that the 5 vertical bar 5 vertical bar 8 domain boundary is more stable than the 4 vertical bar 8 domain boundary. Similar to graphene, the calculated electronic properties show that the 5 vertical bar 5 vertical bar 8 domain boundaries exhibit metallic properties and the 4 vertical bar 8 domain boundaries are half-metal. Both domain boundaries create the perfect one-dimensional (1D) metallic wires. Due to the metallic properties, these two kinds of nanowires can be used to build the silicene-based devices.
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