Structures, Mobilities, and Electronic Properties of Functionalized Silicene: Superhalogen BO2 Adsorption
| Autor: | Cheng Lu, Peng Shao, Lin Tai Yang, Yun Hao Tiandong, Fang-Hui Zhang, Li-Ping Ding |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Electron mobility
010405 organic chemistry Chemistry Silicene Graphene Band gap business.industry Fermi level 010402 general chemistry 01 natural sciences 0104 chemical sciences law.invention Inorganic Chemistry symbols.namesake Semiconductor law Chemical physics Density of states symbols Density functional theory Physical and Theoretical Chemistry business |
| Zdroj: | Inorganic Chemistry. 59:5041-5049 |
| ISSN: | 1520-510X 0020-1669 |
| Popis: | The narrow band gap of silicene severely hinders its application in nanoelectronic devices. Therefore, it is significant to open the band gap of silicene and maintain its high carrier mobility. And for that, the adsorption of different coverage superhalogens BO2 on the silicene surface have been investigated based on density functional theory and the CALYPSO method. The results show that BO2 unit prefers to adsorb on silicene with adjacent mode irrespective of the size of substrate. The electronic structure analysis indicates that the density of states near the Fermi level are mainly contributed by Si-p and BO2-p orbitals. (BO2)n-silicene exhibits metallic character with the exception of (BO2)2 adsorbed on 4 × 4 supercell. As for (BO2)2-silicene, silicene transforms from a gapless direct semiconductor to an indirect semiconductor. Furthermore, the effective electron mass of two BO2 superhalogens on 4 × 4 silicene is estimated and found to be smaller than that of graphene. It is expected to result in higher electron mobility. |
| Databáze: | OpenAIRE |
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