Two-Dimensional Hexagonal Sheet of TiO2

Eivari, Hossein Asnaashari; Ghasemi, S. Alireza; Tahmasbi, Hossein; Rostami, Samare; Faraji, Somayeh; Rasoulkhani, Robabe; Goedecker, Stefan; Amsler, Maximilian

doi:10.1021/acs.chemmater.7b02031

Title: Two-Dimensional Hexagonal Sheet of TiO₂

Journal Article · Wed Aug 02 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b02031· OSTI ID:1480055

Eivari, Hossein Asnaashari ^[1]; Ghasemi, S. Alireza ^[2]; Tahmasbi, Hossein ^[2]; Rostami, Samare ^[2]; Faraji, Somayeh ^[2]; Rasoulkhani, Robabe ^[2]; Goedecker, Stefan ^[3];

^[4]

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)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; ACI-1445606; OCI-1053575

OSTI ID:: 1480055

Journal Information:: Chemistry of Materials, Vol. 29, Issue 20; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 58 works

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Ab initio prediction of a two-dimensional variant of the iridate ${IrO}_{2}$ Smolyanyuk, Andriy; Aichhorn, Markus; Mazin, I. I. Physical Review B, Vol. 100, Issue 23 https://doi.org/10.1103/physrevb.100.235114	journal	December 2019
Machine Learning Interatomic Potentials as Emerging Tools for Materials Science. Deringer, Volker L.; Caro, Miguel A.; Csányi, Gábor Wiley https://doi.org/10.17863/cam.43999	journalarticle	January 2019
De novo exploration and self-guided learning of potential-energy surfaces Bernstein, Noam; Csányi, Gábor; Deringer, Volker L. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.58436	text	January 2019
Surface reconstructions and premelting of the (100) CaF2 surface Faraji, Somayeh; Ghasemi, S. Alireza; Parsaeifard, Behnam Royal Society of Chemistry https://doi.org/10.5451/unibas-ep73213	text	January 2019

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