期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 116, 期 6, 页码 4163-4166出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp2104177
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资金
- National Natural Science Foundation of China [61076088]
- Foundation for Young Scientist in Shandong Province [BS2009CL012]
- Shandong Education Department [J10LA16]
We performed first-principles simulation on the electronic structure and magnetic properties of two-dimensional hexagonal silicene, which was recently synthesized. The results show that the weak overlapping between 3P(z) orbitals of neighbor Si atoms leads to a very reactive surface, resulting in a more energetically stable semiconducting surface upon being fully hydrogenated. Half-hydrogenation breaks the extended pi-bonding network of silicene, leaving the electrons in the unsaturated Si atoms localized and unpaired, and thus it exhibits ferromagnetic semiconducting behavior with a band gap of 0.95 eV. The long-range ferromagnetic coupling between Si atoms was also predicted, with a Curie temperature of about 300 K These results demonstrated that hydrogenation is an efficient route to tune the electronic properties of silicene sheets.
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