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Two-Dimensional Hexagonal Sheet of TiO2

Eivari, Hossein Asnaashari and Ghasemi, S. Alireza and Tahmasbi, Hossein and Rostami, Samare and Faraji, Somayeh and Rasoulkhani, Robabe and Goedecker, Stefan and Amsler, Maximilian. (2017) Two-Dimensional Hexagonal Sheet of TiO2. Chemistry of Materials, 29 (20). pp. 8594-8603.

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Official URL: http://edoc.unibas.ch/58466/

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Abstract

We report the ab initio discovery of a novel putative ground state for quasi two-dimensional TiO2 through a structural search using the minima hopping method with an artificial neural network potential. The structure is based on a honeycomb lattice and is energetically lower than the experimentally reported lepidocrocite sheet by 7 meV/atom and merely 13 meV/atom higher in energy than the rutile bulk structure. According to our calculations, the hexagonal sheet is stable against mechanical stress, chemically inert, and can be deposited on various substrates without disrupting the structure. Its properties differ significantly from all known TiO2 bulk phases with a large gap of 5.05 eV that can be tuned through strain and defect engineering.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:0897-4756
e-ISSN:1520-5002
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:15 Jan 2018 15:21
Deposited On:15 Jan 2018 15:21

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