Studies of 2D Bulk and Nanoribbon Band Structures in MoxW1–xS2 Alloy System Using Full sp3d5 Tight-Binding Model
Journal
Physica Status Solidi (B) Basic Research
Date Issued
2020
Author(s)
Abstract
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. © 2020 Wiley-VCH GmbH
Type
journal article