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In tin dioxide nanostructures, oxygen vacancies (OVs) play an important rolein their optical properties and thus regulation of both OV concentration andtype via external strain is crucial to exploration of more applications.First-principle calculations of SnO2 (110) surface disclose that asymmetricdeformations induced by external strain not only lead to its intrinsic surfaceelastic changes, but also result in different OV formation energy. In theabsence of external strain, the energetically favorable oxygen vacancies (EFOV)appear in the bridging site of second layer. When -3.5% external strain isapplied along y direction, the EFOV moves into plane site. This can be ascribedthat the compressed deformation gives rise to redistribution of electronic wavefunction near OVs, therefore, formation of newly bond structures. Our resultssuggest that different type OVs in SnO2 surface can be controlled by strainengineering.

Regulation of oxygen vacancy types on SnO2 (110) surface by external strain