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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.
Khazaei et al. (Tue,) studied this question.