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Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides

Khazaei, Mohammad, Arai, Masao, Sasaki, Taizo, Chung, Chan‐Yeup, Venkataramanan, Natarajan S., Estili, Mehdi, Sakka, Yoshio, Kawazoe, Yoshiyuki·2013·Advanced Functional Materials

Abstract

Layered MAX phases are exfoliated into 2D single layers and multilayers, so‐called MXenes. Using first‐principles calculations, the formation and electronic properties of various MXene systems, M 2 C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) and M 2 N (M = Ti, Cr, Zr) with surfaces chemically functionalized by F, OH, and O groups, are examined. Upon appropriate surface functionalization, Sc 2 C, Ti 2 C, Zr 2 C, and Hf 2 C MXenes are expected to become semiconductors. It is also derived theoretically that functionalized Cr 2 C and Cr 2 N MXenes are magnetic. Thermoelectric calculations based on the Boltzmann theory imply that semiconducting MXenes attain very large Seebeck coefficients at low temperatures.

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Metadata

Authors
Khazaei, M., Arai, M., Sasaki, T., Chung, C., Venkataramanan, N. S., Estili, M., Sakka, Y., & Kawazoe, Y.
Venue
Advanced Functional Materials
Publisher
Wiley
Published
2012-12-04
Volume
23
Issue
17
Pages
2185-2192
ISSN
  • 1616-301X (ISSN-L)
  • 1616-3028
OpenAlex
W2066666085
Cited by
1,998
References
3
FWCI
12.31
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides. https://app.cochat.ai/papers/10.1002/adfm.201202502
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Khazaei, M., Arai, M., Sasaki, T., Chung, C., Venkataramanan, N. S., Estili, M., Sakka, Y., & Kawazoe, Y. (2013). Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides. Advanced Functional Materials. https://doi.org/10.1002/adfm.201202502

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