Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides
2012; Wiley; Volume: 23; Issue: 17 Linguagem: Inglês
10.1002/adfm.201202502
ISSN1616-3028
AutoresMohammad Khazaei, M. Arai, Taizo Sasaki, Chan‐Yeup Chung, Natarajan Sathiyamoorthy Venkataramanan, Mehdi Estili, Yoshio Sakka, Yoshiyuki Kawazoe,
Tópico(s)Ferroelectric and Negative Capacitance Devices
ResumoAbstract 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.
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