4 years ago

Two-Dimensional Hexagonal Sheet of TiO2

Two-Dimensional Hexagonal Sheet of TiO2
Hossein Tahmasbi, Hossein Asnaashari Eivari, Maximilian Amsler, Samare Rostami, Stefan Goedecker, Robabe Rasoulkhani, Somayeh Faraji, S. Alireza Ghasemi
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.

Publisher URL: http://dx.doi.org/10.1021/acs.chemmater.7b02031

DOI: 10.1021/acs.chemmater.7b02031

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