Fig. 3: Exploration of candidates for TDTG moiré superlattice structures.

a–d Each panel addresses a group of configurations. Each moiré pair is connected by a horizontal black line. Configurations that are C₂ symmetry pairs are connected by blue (\({C}_{2}^{x}\)), green (\({C}_{2}^{z}\)), and magenta (\({C}_{2}^{x}{C}_{2}^{z}\)) lines, respectively. Each configuration is marked by a circle whose color indicates the low energy spectral weight, and whose size indicates the configuration’s stacking energy density (see legend). e–h The domain formation is reflected by the stacking energy density for a twist angle of 0.04^∘ for each moiré pair. Each panel is the result of the atomic relaxation calculation (see “Methods”) using the DFT calculated energy imbalance of the corresponding moiré pair (triangles indicate the phases with matching colors to the configuration text in (a–d)). i–l DFT calculated electronic densities of states for different moiré pairs (see “Methods”). The inset shows the lattice structure for each configuration (with consistent colors as in (a–d)). The red arrow indicates the required global layer sliding in order to realize the particular moiré superlattice from the rigid ABABCB/BCBABA configuration. The configurations where the moiré pairs are also C₂ symmetry pairs were omitted here for brevity, as they could not produce an energy imbalance (these missing configurations are explored in Supplementary Information section 4).