Two-Dimensional Hexagonal Sheet of TiO2
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. Here, 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.
- Authors:
-
- Inst. for Advanced Studies in Basic Sciences, Zanjan (Iran); Univ. of Zabol, Zabol (Iran)
- Inst. for Advanced Studies in Basic Sciences, Zanjan (Iran)
- Univ. Basel (Switzerland)
- Northwestern Univ., Evanston, IL (United States); Cornell Univ., Ithaca, NY (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1480055
- Grant/Contract Number:
- AC02-05CH11231; ACI-1445606; OCI-1053575
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 29; Journal Issue: 20; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Eivari, Hossein Asnaashari, Ghasemi, S. Alireza, Tahmasbi, Hossein, Rostami, Samare, Faraji, Somayeh, Rasoulkhani, Robabe, Goedecker, Stefan, and Amsler, Maximilian. Two-Dimensional Hexagonal Sheet of TiO2. United States: N. p., 2017.
Web. doi:10.1021/acs.chemmater.7b02031.
Eivari, Hossein Asnaashari, Ghasemi, S. Alireza, Tahmasbi, Hossein, Rostami, Samare, Faraji, Somayeh, Rasoulkhani, Robabe, Goedecker, Stefan, & Amsler, Maximilian. Two-Dimensional Hexagonal Sheet of TiO2. United States. https://doi.org/10.1021/acs.chemmater.7b02031
Eivari, Hossein Asnaashari, Ghasemi, S. Alireza, Tahmasbi, Hossein, Rostami, Samare, Faraji, Somayeh, Rasoulkhani, Robabe, Goedecker, Stefan, and Amsler, Maximilian. Wed .
"Two-Dimensional Hexagonal Sheet of TiO2". United States. https://doi.org/10.1021/acs.chemmater.7b02031. https://www.osti.gov/servlets/purl/1480055.
@article{osti_1480055,
title = {Two-Dimensional Hexagonal Sheet of TiO2},
author = {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},
abstractNote = {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. Here, 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.},
doi = {10.1021/acs.chemmater.7b02031},
journal = {Chemistry of Materials},
number = 20,
volume = 29,
place = {United States},
year = {Wed Aug 02 00:00:00 EDT 2017},
month = {Wed Aug 02 00:00:00 EDT 2017}
}
Web of Science
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