Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
arXiv:2312.00498 · doi:10.21468/SciPostPhysCore.7.1.004
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 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.
29 pages, 8 figures, corrected parameters in appendix
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