Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides. (4th December 2012)

• Record Type: Journal Article
• Authors: Khazaei, Mohammad; Arai, Masao; Sasaki, Taizo; Chung, Chan‐Yeup; Venkataramanan, Natarajan S.; Estili, Mehdi; Sakka, Yoshio; Kawazoe, Yoshiyuki
• Is Part Of: Advanced functional materials. Volume 23:Number 17(2013)
• Page Start: 2185
• Page End: 2192
• Publication Date: 2012-12-04
• Subjects: Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adfm.201202502
• Languages: English
• ISSNs: 1616-301X

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>