Abstract

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.

Keywords

MXenesMaterials scienceCarbideNitrideMAX phasesTransition metalCondensed matter physicsMetalSurface modificationElectronic structureThermoelectric effectNanotechnologyPhysical chemistryLayer (electronics)ThermodynamicsMetallurgyPhysics

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Publication Info

Year
2012
Type
article
Volume
23
Issue
17
Pages
2185-2192
Citations
1840
Access
Closed

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Cite This

Mohammad Khazaei, M. Arai, Taizo Sasaki et al. (2012). Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides. Advanced Functional Materials , 23 (17) , 2185-2192. https://doi.org/10.1002/adfm.201202502

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DOI
10.1002/adfm.201202502

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Data completeness: 77%