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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2312.00498 |
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| _version_ | 1866914845921640448 |
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| author | Jorissen, Bert Covaci, Lucian Partoens, Bart |
| author_facet | Jorissen, Bert Covaci, Lucian Partoens, Bart |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_00498 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides Jorissen, Bert Covaci, Lucian Partoens, Bart Materials Science 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. |
| title | Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2312.00498 |