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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
Author(s) -
Tsai Tsung-Yin,
Chen Pin-Fang,
Chang Shu-Wei,
Wu Yuh-Renn
Publication year - 2021
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000375
Subject(s) - alloy , band gap , materials science , tight binding , electronic band structure , density functional theory , electronic structure , monolayer , electronic band , condensed matter physics , crystallography , effective mass (spring–mass system) , nanotechnology , optoelectronics , computational chemistry , physics , chemistry , metallurgy , quantum mechanics
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.