Gas sensing performance of CuO-modified GeTe monolayer for thermal runaway detection in lithium-ion batteries

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-03-16 DOI:10.1016/j.mssp.2025.109466

Xiyang Zhong , Hao Qiao , Yanlin Xiao , Siquan Li , Lijun Yang , Lu-Qi Tao , Ping Wang

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引用次数: 0

Abstract

Lithium-ion battery thermal runaway releases substantial harmful gases (H₂, CO, CO₂), posing severe safety risks and economic losses. Developing efficient gas detection methods is critical for battery safety. This study investigates the adsorption behavior of these thermal runaway gases (TRGs) on a CuO-modified GeTe monolayer. The modification reduced the bandgap from 1.215 eV to 0.576 eV, which enhanced interfacial charge transfer and thereby increased adsorption energy for H₂ (−0.331 eV to −0.685 eV), CO (−0.423 eV to −0.594 eV), and CO₂ (−0.702 eV to −1.129 eV). Electron localization function (ELF) and electron density (ED) analyses revealed physical adsorption dominated by van der Waals forces between CuO-GeTe monolayer and TRGs. At elevated temperatures (e.g., 500 K), the CuO-GeTe monolayer exhibited rapid desorption (Tsp <0.5 s), enabling fast sensing and reusability. Solvent environment tests further demonstrated stable adsorption energy under diverse conditions. These findings highlight CuO-GeTe monolayer's potential for real-time TRG monitoring in safety-critical applications such as electric vehicles.

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用于锂离子电池热失控检测的 CuO 改性 GeTe 单层的气体传感性能

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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.