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Domain boundaries in silicene: Density functional theory calculations on electronic properties |
| Xiao Hong-Jun (肖红君), Zhang Li-Zhi (张礼智), Du Shi-Xuan (杜世萱), Gao Hong-Jun (高鸿钧) |
| Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract 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|8) appears along the armchair edge, while a linkage of paired pentagonal and octagonal rings (5|5|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|5|8 domain boundary is more stable than the 4|8 domain boundary. Similar to graphene, the calculated electronic properties show that the 5|5|8 domain boundaries exhibit metallic properties and the 4|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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Received: 09 May 2015
Revised: 10 June 2015
Accepted manuscript online:
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PACS:
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68.55.Ln
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(Defects and impurities: doping, implantation, distribution, concentration, etc.)
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73.20.At
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(Surface states, band structure, electron density of states)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 61390501 and 51325204), the National Basic Research Program of China (Grant Nos. 2011CB808401 and 2011CB921702), and the Tainjin Supercomputing Center, Chinese Academy of Sciences. |
Corresponding Authors:
Du Shi-Xuan
E-mail: sxdu@iphy.ac.cn
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Cite this article:
Xiao Hong-Jun (肖红君), Zhang Li-Zhi (张礼智), Du Shi-Xuan (杜世萱), Gao Hong-Jun (高鸿钧) Domain boundaries in silicene: Density functional theory calculations on electronic properties 2015 Chin. Phys. B 24 086806
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