Journal article
Structural and electronic properties of two-dimensional titanium carbo-oxides
2d materials, v 10(1), 015019
01 Jan 2023
Abstract
This work was inspired by new experimental findings where we discovered a two-dimensional (2D) material comprised of titanium-oxide-based one-dimensional (1D) sub-nanometer filaments. Preliminary results suggest that the 2D material contains considerable amounts of carbon, C, in addition to titanium, Ti, and oxygen, O. The aim of this study is to investigate the low-energy, stable atomic forms of 2D titanium carbo-oxides as a function of C content. Via a combination of first-principles calculations and an effective structure sampling scheme, the stable configurations of C-substitutions are comprehensively searched by templating different 2D TiO2 polymorphs and considering a two O to one C replacement scheme. Among the searched stable configurations, a structure where the (101) planes of anatase bound the top and bottom surfaces with a chemical formula of TiC1/4O3/2 was of particularly low energy. Furthermore, the variations in the electronic band structure and chemical bonding environments caused by the high-content C substitution are investigated via additional calculations using a hybrid exchange-correlation functional.
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Details
- Title
- Structural and electronic properties of two-dimensional titanium carbo-oxides
- Creators
- Yong-Jie Hu - Drexel University, Materials Science and EngineeringChristopher Tandoc - Drexel UniversityMichel W. Barsoum - Drexel University, Materials Science and EngineeringJohanna Rosen - Linköping UniversityJonas Bjork - Linkoping Univ, Mat Design Div, Dept Phys Chem & Biol IFM, Linkoping, Sweden
- Publication Details
- 2d materials, v 10(1), 015019
- Publisher
- IOP Publishing Ltd
- Number of pages
- 10
- Grant note
- 2138259; 2138286; 2138307; 2137603; 2138296 / National Science Foundation; National Science Foundation (NSF) 2138296; 2138307; 2138259; 2137603; 2138286 / Direct For Computer & Info Scie & Enginr; Office of Advanced Cyberinfrastructure (OAC); National Science Foundation (NSF); NSF - Directorate for Computer & Information Science & Engineering (CISE) Drexel University Murata Corporation of Japan DMR-2211319 / Ceramics Program of the Division of Materials Research of the National Science Foundation (NSF) Knut and Alice Wallenberg (KAW) Foundation; Knut & Alice Wallenberg Foundation
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000901677800001
- Scopus ID
- 2-s2.0-85144816103
- Other Identifier
- 991021860721904721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Applied