Fig. 3: Anisotropic properties of minigaps and theory calculation of band hybridization in MoS2-bP superlattices. | Nature Communications

Fig. 3: Anisotropic properties of minigaps and theory calculation of band hybridization in MoS2-bP superlattices.

From: Rotation symmetry mismatch and interlayer hybridization in MoS2-black phosphorus van der Waals heterostructures

Fig. 3

a and b Energy distribution curves (EDCs) extracted from MoS2-bP superlattices with θ = 8.5° in a and θ = 2.4° in b along AC direction from k = 0 Å−1 to k = 0.36 Å−1. The red points and red arrows indicate the peak positions and hybridized gap size, receptively. The highlighted black curves represent the approximate momentum position of the gap. c and d Extracted momentum and energy positions of hybridized minigap from micro-ARPES data and simulated intersection positions from panel g as a function of directions. e The reciprocal space of a MoS2-bP superstructure model with a twist angle of θ = 0°. f The corresponding unfolded band structure projected on the MoS2 (cyan) and bP (red) layers. g The Mo \({d}_{{z}^{2}}\) band (cyan) of monolayer MoS2 around the center of the BZ together with the P \({p}_{x}\) band (yellow) of bulk bP. The bands have been aligned accordingly to density functional theory (DFT) simulations of the heterostructure. h The unfolded bands projected onto Mo \({d}_{{z}^{2}}\) (cyan) and \({d}_{{x}^{2}+{y}^{2}}\) (magenta) and P \({p}_{x}\) orbitals (yellow).

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