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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: | https://arxiv.org/abs/2312.00498v1 (pdf) |
| Code repository: | https://github.com/BertJorissen/tmdybinding |
| Date submitted: | 2023-12-04 02:52 |
| 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.
Current status:
Reports on this Submission
Report #2 by Anonymous (Referee 2) on 2024-1-5 (Invited Report)
- Cite as: Anonymous, Report on arXiv:2312.00498v1, delivered 2024-01-05, doi: 10.21468/SciPost.Report.8375
Strengths
Given the rapid evolution of research in TMD materials and the multitude of publications utilizing various lattice models for electronic structures, this paper fills a significant gap in the field by:
1. Providing a clear comparative overview of different tight-binding models and discussing their validity range.
2. Offering basic instructions on developing TMD tight-binding models, particularly beneficial for non-experts in the field.
3. It propose a new computational efficient tight-binding model
4. Supplying Python code for the implementation of multi-band tight-binding models.
Weaknesses
1. Presentation issue: The paper lacks a distinct section heading that addresses the new tight-binding model developed in this study.
2. Citation issue: For completeness, the authors may consider including all original papers on the tight-binding model of TMDs.
Report
This paper provides a clear and useful overview of tight-binding models for TMDs, and I believe it can be beneficial for researchers entering this field. Specifically, this work can facilitate the study of heterostructures involving TMD materials. In general, I find this work valuable with satisfactory quality and believe it is suitable for publication in Scipost.
Requested changes
It would be beneficial to include a section heading that clearly presents the new developments presented in this paper. The author can improve the bibliography section in order to make it more complete as an overview to TMD lattice models. For example, they may consider the following papers to add to their bibliography section:
F. Zahid et al, AIP Adv. 3, 052111 (2013)
H. Rostami et al, Phys. Rev. B 88, 085440 (2013)
Report
In this paper the Authors provide a detailed overview of different tight-binding (TB) model available in literature for transition-metal dichalcogenides (TMDs), discussing pros and cons of each model.
They also present a their own TB model suitable for computation of large-scale systems.
Furthermore, the Authors make available for the scientific community a Phyton-based code for all the TB models.
I deeply thank the Authors for this work.
The theoretical discussion is clear, detailed, useful and exhaustive, and the public code is a profound service for the community.
Of course, I warmly recommend publication.