DFT analysis of Re-modified WSe2 monolayers for adsorption of CO, C2H2, and C2H4

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-28 DOI:10.1088/1361-651x/ad6fbe

Suman Sarkar, Papiya Debnath, Debashis De, Manash Chanda

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Abstract

The sensing performances of the Rhenium (Re) doped Tungsten Diselenide (WSe₂) monolayer for detecting small gas molecules such as carbon monoxide (CO), acetylene (C₂H₂), and ethylene (C₂H₄) have been analyzed in this paper. Density functional theory and non-equilibrium Green’s function have been used to examine the electrical and geometric structures of re-adorned WSe₂ monolayer when subjected to dissolved gas analysis gases in the transformer oil. Hence, the electrochemical characteristics like Band diagram and density of states are detailed. Adsorption systems’ recovery capabilities, Mulliken population, and adsorption energy have been examined to determine their stability. Studies also show that Re-doped WSe₂ monolayer exerts deformation and as a result, the band gap narrowed down. At ambient temperature (273 K–300 K), the Re-doped WSe₂ exhibits better adsorption of C₂H₄ over C₂H₂ and CO as the C₂H₄ has higher adsorption energy compared to the C₂H₂ and CO. Besides, V–I characteristics of the Re doped WSe₂ layer after adsorption of the CO, C₂H₂, and C₂H₄ are detailed which signifies the efficacy of the Re doped WSe₂ monolayer.

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再修饰 WSe2 单层吸附 CO、C2H2 和 C2H4 的 DFT 分析

本文分析了掺杂铼（Re）的二硒化钨（WSe2）单层在检测一氧化碳（CO）、乙炔（C2H2）和乙烯（C2H4）等小气体分子方面的传感性能。密度泛函理论和非平衡态格林函数被用来研究经过重新装饰的 WSe2 单层在变压器油中溶解气体分析气体作用下的电气和几何结构。因此，带状图和状态密度等电化学特性得到了详细说明。研究还考察了吸附系统的回收能力、Mulliken 群体和吸附能量，以确定其稳定性。研究还表明，再掺杂 WSe2 单层会产生形变，从而使带隙变窄。在环境温度（273 K-300 K）下，再掺杂 WSe2 对 C2H4 的吸附效果优于 C2H2 和 CO，因为 C2H4 的吸附能高于 C2H2 和 CO。此外，掺 Re 的 WSe2 层在吸附 CO、C2H2 和 C2H4 后的 V-I 特性也很详细，这表明了掺 Re 的 WSe2 单层的功效。

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来源期刊

Modelling and Simulation in Materials Science and Engineering 工程技术-材料科学：综合

CiteScore

3.30

自引率

5.60%

发文量

审稿时长

1.7 months

期刊介绍： Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.