Regulation of oxygen vacancy types on SnO2 (110) surface by external strain
| Autor: | Jun-Hong Guo, Ziheng Zhou, J. Q. Ding, Xiaoyong Liu, Y. M. Min, L. Z. Liu, Fang-Ren Hu |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Tin dioxide General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Crystal structure 021001 nanoscience & nanotechnology 01 natural sciences Crystallographic defect Oxygen lcsh:QC1-999 chemistry.chemical_compound Crystallography Strain engineering chemistry Chemical physics Ab initio quantum chemistry methods 0103 physical sciences Elasticity (economics) 010306 general physics 0210 nano-technology Tin lcsh:Physics |
| Zdroj: | AIP Advances, Vol 6, Iss 5, Pp 055102-055102-7 (2016) |
| ISSN: | 2158-3226 |
| DOI: | 10.1063/1.4948748 |
| Popis: | In tin dioxide nanostructures, oxygen vacancies (OVs) play an important role in their optical properties and thus regulation of both OV concentration and type via external strain is crucial to exploration of more applications. First-principle calculations of SnO2 (110) surface disclose that asymmetric deformations induced by external strain not only lead to its intrinsic surface elastic changes, but also result in different OV formation energy. In the absence of external strain, the energetically favorable oxygen vacancies(EFOV) appear in the bridging site of second layer. When -3.5% external strain is applied along y direction, the EFOV moves into plane site. This can be ascribed that the compressed deformation gives rise to redistribution of electronic wave function near OVs, therefore, formation of newly bond structures. Our results suggest that different type OVs in SnO2 surface can be controlled by strain engineering. |
| Databáze: | OpenAIRE |
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