Semi-empirical Pseudopotential Method for Monolayer Transitional-Metal Dichalcogenides

TL;DR

This paper introduces a semi-empirical pseudopotential method that accurately models the electronic band structures of monolayer TMDCs with minimal parameters, enabling efficient large-scale simulations and device design.

Contribution

The paper develops a transferable semi-empirical pseudopotential approach combining local and non-local potentials fitted to DFT results, suitable for complex TMDC systems and integrated with AI techniques.

Findings

Accurately reproduces DFT band structures of TMDC monolayers.

Efficiently models multilayer and moire superlattices.

Facilitates large-scale simulations for optoelectronic device design.

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.