Two-Dimensional Tetragonal TiC Monolayer Sheet and Nanoribbons

We report a two-dimensional 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-of-plane electronic delocalization. This unique structure endows the sheet with high kinetic 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 0.2 eV and substantial ferromagnetism along its edges, thus promising for wide applications in nanoelectronics.

Two-Dimensional Tetragonal TiC Monolayer Sheet and Nanoribbons

Zhuhua Zhang *†‡, Xiaofei Liu †, Boris I. Yakobson ‡, and Wanlin Guo *†

† State Key Laboratory of Mechanics and Control of Mechanical Structures, Key Laboratory of Intelligent Nano Materials and Devices of MoE and Institute of Nano Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
‡ Department of Mechanical Engineering and Materials Science, Rice University, Houston, Texas 77005, United States

J. Am. Chem. Soc., 2012, 134 (47), pp 19326–19329
DOI: 10.1021/ja308576g
Publication Date (Web): November 8, 2012

Link to Article