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

• Published in: Advanced functional materials Vol. 23; no. 17; pp. 2185 - 2192
• Main Authors: Khazaei, Mohammad, Arai, Masao, Sasaki, Taizo, Chung, Chan-Yeup, Venkataramanan, Natarajan S., Estili, Mehdi, Sakka, Yoshio, Kawazoe, Yoshiyuki
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 06.05.2013; WILEY‐VCH Verlag
• Subjects: Chromium; Mathematical analysis; MAX phases; MXene; Nanostructure; Nitrides; Semiconductors; Thermoelectricity; Titanium; transition metal carbides; transition metal nitrides; Two dimensional
• ISSN: 1616-301X; 1616-3028
• DOI: 10.1002/adfm.201202502

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, M2C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) and M2N (M = Ti, Cr, Zr) with surfaces chemically functionalized by F, OH, and O groups, are examined. Upon appropriate surface functionalization, Sc2C, Ti2C, Zr2C, and Hf2C MXenes are expected to become semiconductors. It is also derived theoretically that functionalized Cr2C and Cr2N MXenes are magnetic. Thermoelectric calculations based on the Boltzmann theory imply that semiconducting MXenes attain very large Seebeck coefficients at low temperatures. 2D, single‐layer nanostructures of transition metal carbides and nitrides, so‐called MXene, here M2C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) and M2N (M = Ti, Cr, Zr), which are chemically functionalized by F, OH, and O groups, are shown to have potential applications in optoelectronic, spintronic, and thermoelectric nanodevices based on first‐principles calculations.