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Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
by Bert Jorissen, Lucian Covaci, Bart Partoens
This Submission thread is now published as
Submission summary
| Authors (as registered SciPost users): | Lucian Covaci · Bert Jorissen |
| Submission information | |
|---|---|
| Preprint Link: | https://arxiv.org/abs/2312.00498v2 (pdf) |
| Code repository: | https://github.com/BertJorissen/tmdybinding |
| 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 |
| Specialties: |
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| Approach: | Computational |
Abstract
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
Report
The revised version has thoroughly addressed all previously raised concerns. Based on the improvements made, I highly recommend this work for publication.