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Moiré potential, lattice corrugation, and band gap spatial variation in a twist-free MoS2/MoTe2 heterobilayer

To have a fully ab initio description of the Moiré pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice corrugation out of the monolayers, on a MoTe2(9*9)/MoS2(10*10) system which has a moderate size of superlattice larger than an exciton yet not large enough to justify a continuum model treatment. We find that the local potential in the midplane of the bilayer displays a conspicuous Moiré pattern. It further leads us to reveal that the variation of the average local potential near Mo atoms in both MoTe2 and MoS2 layers make intralayer Moiré potentials. They are the result of mutual modulation and correlate directly with the spatial variation of the valence band maximum and conduction band minimum. The interlayer Moiré potential, defined as the difference between the two intralayer Moiré potentials, has a depth of 0.11 eV and changes roughly in proportion to the band gap variation in the Moiré cell, which has an amplitude of 0.04 eV. We find the lattice corrugation is significant in both MoTe2 (0.30Å) and MoS2 (0.77Å) layers, yet its effect on the electronic properties is marginal. The wrinkling of the MoTe2/MoS2 bilayer enhances the spatial variation of the local band gap by 5 meV, while its influence on the global band gap is within 1 meV. A simple intralayer band-coupling model is proposed to understand the correlation of Moiré potential and spatial variation of the band gap.