Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides

Mohammad Khazaei, Masao Arai, Taizo Sasaki, Chan Yeup Chung, Natarajan S. Venkataramanan, Mehdi Estili, Yoshio Sakka, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

651 Citations (Scopus)

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, 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.

Original languageEnglish
Pages (from-to)2185-2192
Number of pages8
JournalAdvanced Functional Materials
Volume23
Issue number17
DOIs
Publication statusPublished - 2013 May 6

Keywords

  • MAX phases
  • MXene
  • transition metal carbides
  • transition metal nitrides

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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