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Studies of 2D Bulk and Nanoribbon Band Structures in MoxW1–xS2 Alloy System Using Full sp3d5 Tight‐Binding Model
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-09-05 , DOI: 10.1002/pssb.202000375
Tsung-Yin Tsai, Pin-Fang Chen, Shu-Wei Chang, Yuh-Renn Wu

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, and density‐of‐states effective mass, are determined computationally. These properties could be useful in the design of future devices.

中文翻译:

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。
更新日期:2020-09-05
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