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_2MoS2 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.
Funder
Fonds Wetenschappelijk Onderzoek
Subject
Statistical and Nonlinear Physics,Atomic and Molecular Physics, and Optics,Nuclear and High Energy Physics,Condensed Matter Physics