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

TL;DR

This paper uses density functional theory and the BBC model to analyze the electronic structure, bonding, and mass fluctuations in bilayer transition metal chalcogenides MX2, revealing charge transfer's role in electronic and bonding properties.

Contribution

It provides a comprehensive theoretical analysis of electronic and bonding properties in bilayer MX2 materials, integrating DFT calculations with the BBC model to explore mass fluctuations and topological effects.

Findings

Charge transfer influences electron mass fluctuations.

Mass variations affect atomic bonding and electronic states.

Topological analysis confirms the impact of mass on electronic properties.

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.