Stable edge structures and electronic states in zigzag 1T'-dichalcogenide nanoribbons.

Based on first-principles calculations, we studied the various possible edge structures in zigzag 1T'-MoSand 1T'-WTenanoribbons. By the binding energy analysis, there are stable chalcogen S- and Te-terminated edge structures for 1T'-MoSand 1T'-WTenanoribbons, respectively. Unlike 1T'-MoSnanoribbons, where little edge reconstruction can be found, 1T'-WTenanoribbons suffer larger edge reconstruction. Moreover, the new edges of 1T'-WTecan be magnetized due to the spontaneous strain effect in narrow nanoribbons. Interestingly, there are quantum-well-like states near Fermi level in both 1T'-MoSand 1T'-WTenanoribbons. Our calculations may promote the experimental research for the edge structures and the application of 1T'-dichalcogenide nanoribbons in nanodevices.