Abstract
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.
Highlights
Tin oxide (SnO2) is one of the attractive functional materials because of potential applications of biophysics, gas sensing, catalysis, and batteries.[1,2,3,4,5] their properties depend heavily on the nanostructure morphology as well as electronic structure, which is modified by intrinsic oxygen vacancies (OVs).[6,7] Development of optoelectronic encompassing bulk SnO2 materials, for instance, has been hampered by its dipole forbidden nature.[8,9] owing to the existence of OVs, changes in symmetry of nanostructures related with surface states may allow direct possible
Our results suggest that different type OVs in SnO2 surface can be controlled by strain engineering
In order to break lattice symmetry, the formation energy of different OV types is changed by external strain in distinctive directions
Summary
Tin oxide (SnO2) is one of the attractive functional materials because of potential applications of biophysics, gas sensing, catalysis, and batteries.[1,2,3,4,5] their properties depend heavily on the nanostructure morphology as well as electronic structure, which is modified by intrinsic oxygen vacancies (OVs).[6,7] Development of optoelectronic encompassing bulk SnO2 materials, for instance, has been hampered by its dipole forbidden nature.[8,9] owing to the existence of OVs, changes in symmetry of nanostructures related with surface states may allow direct possible. Those results further confirm that OVs types are crucial to their intrinsic attributes, a systematic investigation of OVs formation on nanostructure surface elucidates the origin of newly physical behavior and imparts
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