A full sp³d⁵ tight‐binding model (TBM) is used to calculate the band structure of Mo_xW_1–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 Mo_xW_1–xS₂ 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.

中文翻译：

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使用完整sp3d5紧密结合模型研究MoxW1-xS2合金系统中的二维大块和纳米带结构

使用完整的sp ³ d ⁵紧密结合模型（TBM）计算Mo _x W _{1– x} S ₂合金单层和扶手椅纳米带的能带结构。首先，从密度泛函理论中提取合金系统所需的参数。然后，TBM用于为合金系统启用更大的计算域。在此，通过计算确定Mo _x W _{1– x} S ₂合金的电子性质，例如能带结构，能隙和状态密度有效质量。这些属性可能在将来的设备设计中很有用。