Fig. 3 | Nature Communications

Fig. 3

From: Bottom-up growth of homogeneous Moiré superlattices in bismuth oxychloride spiral nanosheets

Fig. 3

Electronic structure calculations of BiOCl MSL. a Perpendicular view of the simulated BiOCl spiral bilayer structure with the twist angle of 1.7°, forming a MSL with the periodicity L = 13.1 nm. To clearly demonstrate Moiré pattern, the upper and downer layers are shown in dodgerblue and purple, respectively. b HRTEM image of an experimentally synthesized BiOCl spiral nanosheet with the twist angle of ~1.7°, scale bar: 10 nm. c The bilayer structures with different stacking patterns, which dominate three distinct regions observed in (a) (indicated by red, blue, and black squares), named HH-stack, AH-stack, AA-stack structures, respectively. d Variation of calculated band gaps throughout the MSL, Eg(r), shown within the yellow squared region of (a). The inset shows the dependence of band gap on the interlayer distance d for the HH-stack, AH-stack, AA-stack structures. d0 = 0.736 nm represents the experimentally determined distance between the two adjacent nanosheets. e Distinct band structures of the HH-stack and AA-stack structures. The band energies are aligned with respect to the vacuum energy level. The contributions from Cl-px/y and Cl-pz orbitals are depicted by the sizes of red and blue circles, respectively. f Schematic of how the valence bands of HH-stack and AA-stack bilayers are formed by the states of composing monolayers. g Variation of band gap (upper panel) and band-edge positions (lower panel) evolving from the HH-stack to the AA-stack regions [i.e., the path indicated by the black arrow in (d)]. In the upper panel the Cl-orbitals projected density of states for each point is shown, and in the lower panel the chemical bonding character [as described in (f)] of the VBM state is given

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