Two-dimensional (2D) layered Ti2C MXene has been synthesized experimentally, and the magnetism of monolayer Ti2C MXene has been predicted theoretically.

The electronic structures and the stability of the low-index surface (001), (011) and (111) for MgO were investigated by¯rst-principles method based on density functional theory (DFT). We analyzed the stability of the MgO slab in equilibrium with an arbitrary oxygen environment. The density of states (DOS) and the band structures of MgO slabs were calculated and compared with those of the bulk MgO. Our calculation results reveal that the stabilities of the surface vary with the change of O chemical potential. In addition, the (001) and (011) surfaces are semiconductors, which are similar to that of the bulk MgO. However, the MgO(111) surface exhibits metallic property due to the e®ect of the surface states, which is di®erent from that of the bulk MgO.

National Natural Science Foundation of China [11104231]We investigate the thermoelectric properties of ultrathin graphitic ZnO (0001) nanofilms based on first-principles calculations and Boltzmann transport theory. Staircase-like densities of states induced by quantum confinement in the nanofilms give rise to improved Seebeck coefficients and electrical conductivities. The optimized figure of merit for the single-layer graphitic ZnO (0001) nanofilm is estimated to be 0.6 at 300 K, which is about 120 times larger than that of bulk ZnO (0.005). Our results suggest that the graphitic ZnO (0001) nanofilms can be designed for high performance thermoelectric applications. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4792469

The affection of the magnetism on the thermoelectric (TE) transformation efficiency has recently attracted a lot of attentions. CrI3 monolayer is a two-dimensional (2D) ferromagnetic (FM) semiconductor with the Curie...