Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides
Mohammad KhazaeiNational Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Ibaraki, JapanM. AraiNational Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Ibaraki, JapanTaizo SasakiNational Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047, Ibaraki, JapanChan‐Yeup ChungInstitute for Materials Research (IMR), Tohoku University, Sendai 980-8577, Miyagi, JapanNatarajan Sathiyamoorthy VenkataramananInstitute for Materials Research (IMR), Tohoku University, Sendai 980-8577, Miyagi, JapanMehdi EstiliNational Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047, Ibaraki, JapanYoshio SakkaNational Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047, Ibaraki, JapanYoshiyuki KawazoeInstitute for Materials Research (IMR), Tohoku University, Sendai 980-8577, Miyagi, Japan
2012en
ABI
Аннотация
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.
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