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A full sp3d5 tight‐binding model (TBM) is used to calculate the band structure of MoxW1–xS2 alloy monolayers and armchair nanoribbons. First, the parameters required for the alloy system are extracted from density functional theory. Then, TBM is used to enable a larger computational domain for the alloy system. Herein, the electronic properties of MoxW1–xS2 alloys, such as the band structure, bandgap,...
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