Electronic Structure, mass fluctuation, and Localized Bond Properties of two-dimensional double-layer transition metal chalcogenide MX${}_2$ (M = Mo, W; X = S, Se, Te) Calculated Based on Density Functional Theory and BBC model

Abstract

This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band gaps, deformation bond energies, and non-Hermitian bonding characteristics across various MX2 compounds, we comprehensively examine their electronic properties and chemical bonding behavior. The results reveal that charge transfer plays a crucial role in electron mass fluctuations, with topological geometric analysis further confirming the impact of mass variations on atomic bonding and electronic states. These findings provide a theoretical foundation for advancing the application of these materials.