Adsorption and sensing of SF6 decomposition gas molecules by Ni-InN monolayer: A first-principles study

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Materials Science in Semiconductor Processing Pub Date : 2024-12-01 DOI:10.1016/j.mssp.2024.109137

Yunjian Wu, Xing Li, Yuxin Duan, Yi Pan, Jiawei Yuan, Xiaoxing Zhang

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Abstract

SF₆ gas-insulated equipment is widely used in power systems; however, insulation defects and failures are inevitable over time, leading to the decomposition of SF₆ gas. Ni-modified InN exhibits excellent gas adsorption properties and can be applied in gas sensors. In this study, the doping process of Ni on the InN surface was simulated based on first-principles calculations, and an optimal adsorption model for the three decomposition gases of SF₆ (SO₂, SO₂F₂, SOF₂) was established. The adsorption characteristics of each system were analyzed by calculating parameters such as adsorption energy, charge transfer, adsorption distance, differential charge density, and density of states. Finally, the sensing performance was comprehensively evaluated to assess the potential application of Ni-InN as a sensing material. The results indicate that Ni-InN exhibits good adsorption effects on SO₂, SO₂F₂, and SOF₂, all of which demonstrate chemical adsorption with adsorption energies of −2.272 eV, −3.523 eV, and −1.829 eV, respectively. However, Ni-InN shows poor sensitivity to SO₂ and SO₂F₂, while it exhibits excellent sensitivity to SOF₂, suggesting that it could potentially serve as a sensitive material for SOF₂ detection. The findings of this study provide theoretical support for the application of InN-based sensors in the field of condition monitoring and fault diagnosis of SF₆ gas-insulated equipment.

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Ni-InN单层对SF6分解气体分子的吸附和传感：第一性原理研究

SF₆气体绝缘设备广泛应用于电力系统；然而，随着时间的推移，绝缘缺陷和故障是不可避免的，导致SF₆气体的分解。镍改性InN具有优异的气体吸附性能，可应用于气体传感器。本研究基于第一性原理计算模拟了Ni在InN表面的掺杂过程，建立了SF₆三种分解气体（SO₂、SO₂F₂、SOF₂）的最优吸附模型。通过计算吸附能、电荷转移、吸附距离、电荷差密度和态密度等参数，分析了各体系的吸附特性。最后，对Ni-InN的传感性能进行了综合评价，以评估其作为传感材料的应用潜力。结果表明，Ni-InN对so2、so2 F 2和sof2均表现出良好的吸附效果，其化学吸附能分别为- 2.272 eV、- 3.523 eV和- 1.829 eV。然而，Ni-InN对SO₂和SO₂F₂的敏感性较差，而对sof2的敏感性很好，这表明它有可能成为sof2检测的敏感材料。研究结果为基于n的传感器在顺丰₆气体绝缘设备状态监测与故障诊断领域的应用提供了理论支持。

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

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.