Multi-shaped strain soliton networks and moiré-potential-modulated band edge states in twisted bilayer SiC

Abstract

Tuning the interlayer twist angle provides a new degree of freedom to exploit the potentially excellent properties of two dimensional layered materials. Here we investigate the structural and electronic properties of twisted bilayer SiC under a series of twist angles using first principle calculations. The interplay of interlayer van der Waals interactions and intralayer strain induces dramatic in-plane and out-of-plane displacements. The expansion or contraction of specific stacking domains can be interpreted as the result of the energy minimization rule. By means of order parameter analysis, the triangular or hexagonal strain soliton networks are found to separate adjacent stacking domains. The unique overlapped zigzag atom lines in strain solitons provide a unique characteristic for experimental imaging. The top valence band and bottom conduction band evolve into flat bands with the smallest band width of 4 meV, indicating a potential Mott-insulator phase. The moiré-potential-modulated localization pattern of states in the flat band, which is dependent sensitively on the structure relaxation, controls the flat band width. The moiré-pattern-induced structural and electronic properties of twisted bilayer SiC are promising for application in nanoscale electronic and optical devices.