Semi-empirical Pseudopotential Method for Monolayer Transition Metal Dichalcogenides

Abstract

We present a semi-empirical 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 nonlocal pseudopotentials, carefully fitted to reproduce 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 transferability of the monolayer-fitted pseudopotentials is assessed through a direct application to bilayer TMDCs without additional refitting, where good agreement with self-consistent DFT band structures is obtained near the band edges. The resulting framework provides an efficient and flexible platform for band-structure and Bloch-state calculations in TMDC-based low-dimensional materials. Keywords: transition metal dichalcogenides, semi-empirical pseudopotentials, density functional theory, electronic structure, computational physics