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Semi-empirical Pseudopotential Method for Monolayer Transitional-Metal Dichalcogenides

Materials Science 2025-06-16 v1

Abstract

We present a Semiempirical Pseudopotential Method for accurately computing the band structures and Bloch states of monolayer transition-metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and non-local pseudopotentials, carefully fitted to replicate fully self-consistent density-functional theory results, while using only a minimal set of empirical parameters. By expressing the total potential as a sum of a few separable components, we achieve both accuracy and computational efficiency. The resulting pseudopotentials are transferable to more complex systems such as bilayer, trilayer, and moire superlattices, offering a reliable foundation for large-scale simulations. When integrated with artificial intelligence techniques, this method provides a powerful tool for the design and exploration of TMDC-based nanodevices for next-generation optoelectronic applications.

Keywords

Cite

@article{arxiv.2506.11360,
  title  = {Semi-empirical Pseudopotential Method for Monolayer Transitional-Metal Dichalcogenides},
  author = {Raj Kumar Paudel and Chung-Yuan Ren and Yia-Chung Chang},
  journal= {arXiv preprint arXiv:2506.11360},
  year   = {2025}
}

Comments

14 pages, 8 figures

R2 v1 2026-07-01T03:14:55.864Z