| Cite this article as: Fu Jin-Yun,Wu Li-Jun,Wang Shuang,Chi Zhong-Yu,Liu Ya. Structure and spin-polarized electron properties of vacancy defect silicene nanoribbons by Density Functional Tight Binding (DFTB) simulations [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 032001 (in Chinese) |
| Structure and spin-polarized electron properties of vacancy defect silicene nanoribbons by Density Functional Tight Binding (DFTB) simulations |
| Hits 188 Download times 168 Received:July 13, 2023 Revised:August 04, 2023 |
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| DOI
10.19855/j.1000-0364.2025.032001 |
| Key Words
Silicene nanoribbons Spin-polarized electronic properties Density functional compact binding Vacancy defect |
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| Abstract
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| The structures, stabilities and spin-polarized electronic properties of silicene nanoribbons of different widths were studied by means of Self-consistent Charge Density Functional Tight Binding (SCC-DFTB) method. It is found that the stable perfect and vacancy defect silicene nanoribbons appear as honeycomb structures with curved folds. The warping degree at the edge of the nanoribbon is greater than that at the center. Vacancy defects are more likely to appear at the edge of the nanoribbons. The width of the nanoribbons enables the pristine conversion between the semiconductor properties and the metallic properties of the silicene nanoribbons. The vacancy defects in the silicene nanoribbons can effectively regulate the transitions of spintronic properties from semiconductor to metallicity, from semiconductor to semi-metal, and from metallicity to semiconductor or semi-metal. The control method of spintronic properties makes this kind of nanomaterial have potential application value in nano-electronic spin devices. |
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