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Surface modification of titanium carbide MXene monolayers (Ti2C and Ti3C2) via chalcogenide and halogenide atoms.
Faraji, M; Bafekry, A; Fadlallah, M M; Molaei, F; Hieu, N N; Qian, P; Ghergherehchi, M; Gogova, D.
Afiliación
  • Faraji M; TOBB University of Economics and Technology, Sogutozu Caddesi No. 43 Sogutozu, 06560, Ankara, Turkey.
  • Bafekry A; Department of Radiation Application, Shahid Beheshti University, Tehran, Iran. bafekry.asad@gmail.com and Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
  • Fadlallah MM; Department of Mining and Geological Engineering, University of Arizona, Tucson, USA.
  • Molaei F; Department of Physics, Faculty of Science, Benha University, 13518 Benha, Egypt.
  • Hieu NN; Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam and Faculty of Natural Sciences, Duy Tan University, Da Nang 550000, Vietnam.
  • Qian P; Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
  • Ghergherehchi M; Department of Electrical and Computer Engineering, Sungkyunkwan University, 16419 Suwon, Korea. mitragh@skku.edu.
  • Gogova D; Central Laboratory of Solar Energy and New Energy Sources at the Bulg. Acad. Sci., Blvd. Tzarigradsko shoes 72, 1784 Sofia, Bulgaria.
Phys Chem Chem Phys ; 23(28): 15319-15328, 2021 Jul 21.
Article en En | MEDLINE | ID: mdl-34254093
Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti3C2via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2021 Tipo del documento: Article País de afiliación: Turquía Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2021 Tipo del documento: Article País de afiliación: Turquía Pais de publicación: Reino Unido