标题： 二维双层过渡金属硫属化物 MX$_2$（M = Mo，W；X = S，Se，Te）的电子结构、质量涨落和局域键性质，基于密度泛函理论和 BBC 模型的计算 显示英文标题

标题： 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

摘要： 本研究系统地利用密度泛函理论计算，研究了二维双层过渡金属硫属化物MX2（M = Mo，W；X = S，Se，Te）的电子结构和键合特性。 通过分析各种MX2化合物的带隙、形变键能和非厄米键合特性，我们全面考察了它们的电子性质和化学键合行为。 结果表明，电荷转移在电子质量波动中起着关键作用，拓扑几何分析进一步证实了质量变化对原子键合和电子态的影响。 这些发现为这些材料的应用发展提供了理论基础。 显示英文摘要

摘要： 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.