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Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides

by Bert Jorissen, Lucian Covaci, Bart Partoens

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Submission summary

Authors (as registered SciPost users): Lucian Covaci · Bert Jorissen
Submission information
Preprint Link:  (pdf)
Code repository:
Date accepted: 2024-01-31
Date submitted: 2024-01-17 13:20
Submitted by: Jorissen, Bert
Submitted to: SciPost Physics Core
Ontological classification
Academic field: Physics
  • Condensed Matter Physics - Computational
Approach: Computational


We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing $MoS_2$ as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.

List of changes

- Added references for a complete list of important tight-binding models in literature for the TMDs studied in the manuscript
- Added a new subsection title and elaborated more on the specific details of the novel tight-binding model
- Some minor typos and adjustments

Published as SciPost Phys. Core 7, 004 (2024)

Reports on this Submission

Anonymous Report 1 on 2024-1-20 (Invited Report)

  • Cite as: Anonymous, Report on arXiv:2312.00498v2, delivered 2024-01-19, doi: 10.21468/SciPost.Report.8419


The revised version has thoroughly addressed all previously raised concerns. Based on the improvements made, I highly recommend this work for publication.

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