Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-04 DOI:10.1016/j.comptc.2024.114933

Esmail Vessally , Rovnag Rzayev , Bayan Azizi , Pawan Sharma , Abhishek Kumar

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Abstract

This research uses density functional theory approach combined with the spin–orbit coupling to study how the SO_x molecules stick to Au₅ cluster functionalized MoTe₂ nanosheets. In fact, the promising Au/MoTe₂ heterostructure system is constructed to model the attachment of gases on its surface. The high efficiency of adsorption process is evident from the strong sticking of the SO_x to the Au atoms. Both Au₁ and Au₅ cluster modified MoTe₂ nanosheets revealed semiconducting feature, and in Au₅ cluster modified system, the band gap narrowed, while the conductivity is enhanced. Thus, results showed that adding Au cluster to the MoTe₂ made it best for adsorbing gases, while MoTe₂ without any additives absorbed the gases weakly. The conductivity and recovery time are also analyzed to further describe the results. Based on our theoretical consequences, the Au₅ cluster functionalized MoTe₂ (Au_/MoTe₂ heterostructure system) seem good for constructing innovative sensors to detect SO_x molecules.

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由装饰有 Au5 簇块的 MoTe2 纳米片组成的前景看好的 Au/TMDC 异质结构性能增强：DFT 研究

本研究采用密度泛函理论方法结合自旋轨道耦合来研究 SOx 分子如何粘附在 Au5 簇功能化 MoTe2 纳米片上。事实上，研究人员构建了前景广阔的金/MoTe2 异质结构体系，以模拟气体在其表面的附着。硫氧化物与金原子的强粘附性证明了吸附过程的高效性。Au1 和 Au5 簇修饰的 MoTe2 纳米片都显示出半导体特性，在 Au5 簇修饰的体系中，带隙变窄，而导电性增强。因此，结果表明，在 MoTe2 中添加金簇可使其具有最佳的气体吸附性，而不添加任何添加剂的 MoTe2 对气体的吸附性较弱。此外，还分析了电导率和恢复时间，以进一步说明结果。根据我们的理论结果，Au5 簇功能化 MoTe2（Au/MoTe2 异质结构系统）似乎很适合用于构建检测 SOx 分子的创新传感器。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.