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Title: 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:
 [1];  [2];  [2];  [2];  [2];  [2];  [3]; ORCiD logo [4]
  1. Inst. for Advanced Studies in Basic Sciences, Zanjan (Iran); Univ. of Zabol, Zabol (Iran)
  2. Inst. for Advanced Studies in Basic Sciences, Zanjan (Iran)
  3. Univ. Basel (Switzerland)
  4. 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}
}

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journal, October 2019

  • Bernstein, Noam; Csányi, Gábor; Deringer, Volker L.
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0236-6

Tight‐Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases
journal, December 2019

  • Huran, Ahmad W.; Marques, Miguel A. L.
  • physica status solidi (b), Vol. 257, Issue 7
  • DOI: 10.1002/pssb.201900634

Ab initio prediction of a two-dimensional variant of the iridate IrO 2
journal, December 2019


Machine Learning Interatomic Potentials as Emerging Tools for Materials Science.
journalarticle, January 2019


De novo exploration and self-guided learning of potential-energy surfaces
text, January 2019

  • Bernstein, Noam; Csányi, Gábor; Deringer, Volker L.
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.58436

Surface reconstructions and premelting of the (100) CaF2 surface
text, January 2019

  • Faraji, Somayeh; Ghasemi, S. Alireza; Parsaeifard, Behnam
  • Royal Society of Chemistry
  • DOI: 10.5451/unibas-ep73213