Two-Dimensional Tetragonal TiC Monolayer Sheet and Nanoribbons

We report a two dimensionl tetragonal Titanium Carbide (TiC) monolayer sheet with distinguished structure and properties based on comprehensive first-principles calculations. The TiC sheet exhibits a novel zigzag-shaped buckling structure with all atoms being quasiplanar tetracoordinate, as favored by strong in-plane C2p-Ti3d bonding and synergetic out electronic delocalization. This unique structure, endows the sheet with high kinetics stability and anisotropic mechanical properties. Moreover, the TiC sheet displays orientation dependent electronic properties derived from its special rectangular symmetry, with indirect band gap of similar to 0.2 eV and substantial ferromagnetism along its edges, thus promising for wide applications in nanoelectronics.