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

• DOI: 10.1002/adfm.201202502
• Publication Date: 2012-12-04T18:41:08Z
• Authors: Mohammad Khazaei; Masao Arai; Taizo Sasaki; Chan‐Yeup Chung; Natarajan S. Venk...; Mehdi Estili; Yoshio Sakka; Yoshiyuki Kawazoe
• Keywords: MXenes; MAX phases; Surface Modification

Abstract Layered MAX phases are exfoliated into 2D single layers and multilayers, so‐called MXenes. Using first‐principles calculations, the formation electronic properties of various MXene systems, M 2 C (M = Sc, Ti, V, Cr, Zr, Nb, Ta) N Zr) with surfaces chemically functionalized by F, OH, O groups, examined. Upon appropriate surface functionalization, Sc C, Ti Zr Hf MXenes expected to become semiconductors. It is also derived theoretically that Cr magnetic. Thermoelectric calculations based on Boltzmann theory imply semiconducting attain very large Seebeck coefficients at low temperatures.