Regulation of oxygen vacancy types on SnO2 (110) surface by external strain
Regulation of oxygen vacancy types on SnO2 (110) surface by external strain
复制标题
外部应变对SnO2(110)表面氧空位类型的调节
DOI：
10.1063/1.4948748
复制
发表时间：
2016
期刊：
影响因子：
1.6
通讯作者：
Liu L. Z.
中科院分区：
文献类型：
--
作者：
Zhou Z. H.;Min Y. M.;Liu X. X.;Ding J. Q.;Guo J. H.;Hu F. R.;Liu L. Z.
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.
