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Journal of Electronic Materials
Erschienen in: Journal of Electronic Materials 3/2024

19.01.2024 | Original Research Article

Theoretical Studies on Structural, Electronic, Piezoelectric, and Optical Properties of Janus Sc2CXY (X ≠ Y, X/Y = F, Cl, Br, and I) MXenes

verfasst von: Yanzong Wang, Nan Hu, Qinfang Zhang, Yihan Ma, Rui Huang, Benling Gao, Zhongwen Li

Erschienen in: Journal of Electronic Materials | Ausgabe 3/2024

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Abstract

Using first-principles calculations, the structural, electronic, piezoelectric, and optical properties of Janus Sc2CXY (X ≠ Y, X/Y = F, Cl, Br, and I) MXenes were comprehensively investigated. All of the studied MXenes are structurally stable. Both Young’s modulus Y and Poisson’s ratio ν are isotropic and can be modulated by the surface-functionalized halogen atoms. In addition, the band gaps of all the Janus Sc2CXY MXenes can be modulated from 0.638 eV to 1.437 eV by different functional groups. Interestingly, the semiconductor–metal transition for Janus Sc2CXI (X = F, Cl, and Br) can occur when the compressive strain reaches 6%. Furthermore, because of their symmetric breaking, the Janus Sc2CXY MXenes exhibit excellent in-plane and out-of-plane piezoelectric properties. High optical absorption is found in the visible and ultraviolet ranges for all the studied MXenes, and it is expected that they can be utilized in the fields of piezoelectric and optoelectronic nanodevices.
Vorheriger Artikel Study of Entropy Production of Magnetoelectric Multiferroic Materials
Nächster Artikel Metamaterial Wave Absorber for Harvesting Electromagnetic Energy with Dispersion Characteristics Using Palm Oil Frond Graphitic Carbon

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Metadaten
Titel
Theoretical Studies on Structural, Electronic, Piezoelectric, and Optical Properties of Janus Sc2CXY (X ≠ Y, X/Y = F, Cl, Br, and I) MXenes
verfasst von
Yanzong Wang
Nan Hu
Qinfang Zhang
Yihan Ma
Rui Huang
Benling Gao
Zhongwen Li
Publikationsdatum
19.01.2024
Verlag
Springer US
Erschienen in
Journal of Electronic Materials / Ausgabe 3/2024
Print ISSN: 0361-5235
Elektronische ISSN: 1543-186X
DOI
https://doi.org/10.1007/s11664-023-10899-5

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