Ti3O MOenes: Quantum Spin Hall Effect and Promising Semiconductors for Light-Harvesting.
J Phys Chem Lett
; 15(32): 8360-8366, 2024 Aug 15.
Article
en En
| MEDLINE
| ID: mdl-39113239
ABSTRACT
The continuous pursuit of novel two-dimensional (2D) materials with intriguing properties has been a driving force in advancing various scientific and technological frontiers. Here, based on a wide range of first-principles calculations, we predicted the existence of a novel family of 2D transition-metal oxides, the Ti3O MOenes (MXene-like 2D transition oxides), and determined its distinctive electronic and topological properties. A pair of 2D antiferromagnetic (AFM) Dirac points precisely located at the Fermi level in the absence of spin-orbit coupling (SOC) is observed in the 1T-Ti3O monolayer. Moreover, upon halogenation on a bare monolayer, 1T-Ti3OCl3 and 1T-Ti3OBr3 monolayers display the quantum spin Hall (QSH) effect with nontrivial helical edge states within the gapless bulk states. Specifically, single layer 1T-Ti3OF3 behaves as an indirect semiconductor with a gap of 0.81 eV, exhibiting a strong light-harvesting capability. The indirect-gap feature can be switched to a direct one by only exerting a small tensile strain of 1.5%. These findings broaden emerging phenomena in a rich family of MOenes, suggesting a novel platform for the development of next-generation nanodevices.
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01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2024
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Estados Unidos