Studies of 2D Bulk and Nanoribbon Band Structures in Mo _x W _{1– x} S ₂ Alloy System Using Full sp ³ d ⁵ Tight‐Binding Model

A full sp 3 d 5 tight‐binding model (TBM) is used to calculate the band structure of Mo x W 1– x S 2 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 Mo x W 1– x S 2 alloys, such as the band structure, bandgap, and density‐of‐states effective mass, are determined computationally. These properties could be useful in the design of future devices.