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： 本研究通过密度泛函理论计算，系统地研究了二维双层过渡金属硫属化合物MX$_2$（M = Mo, W；X = S, Se, Te）的电子结构和键合特性。 通过对各种MX$_2$化合物的带隙、变形键能和非厄米键合特性的分析，全面考察了电子性质和化学键特征。 研究结果表明，电荷转移在电子质量波动中起着关键作用，拓扑几何分析的引入证实了质量变化对原子键合和电子态的影响。 此外，不同原子层之间的异质结被证明可以有效调节二维双层过渡金属硫属化合物的带隙。 这项工作为这些材料的应用推进奠定了理论基础。 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 MX$_2$ (M = Mo, W; X = S, Se, Te) using density functional theory calculations. Through the analysis of band gaps, deformation bond energies, and non-Hermitian bonding characteristics of various MX$_2$ compounds, the electronic properties and chemical bonding features are comprehensively examined. The findings demonstrate that charge transfer plays a critical role in electron mass fluctuation, with the incorporation of topological geometric analysis confirming the influence of mass changes on atomic bonding and electronic states. Furthermore, Heterojunctions between distinct atomic layers are shown to effectively modulate the band gap of two-dimensional bilayer transition metal chalcogenides. This work establishes a theoretical foundation for advancing the application of these materials.