The adsorption mechanism of (Ni and NiO) doped PtSe2 monolayer to polar gas molecules (CO,NH3 and SO2): A first–principle study

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

Materials Science in Semiconductor Processing Pub Date : 2025-03-05 DOI:10.1016/j.mssp.2025.109448

Song Li, Wenchao Li, Yin Liao, Xingang Chen, Zhipeng Ma, Benxiang Ju

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引用次数: 0

Abstract

Some major polar gas molecules (CO, NH₃, and SO₂) pose a serious threat to the smart greenhouse planting environment, so it is urgent to construct effective gas sensors to identify and remove toxic gas molecules. This article establishes different modification models for single-layer PtSe₂ and explores potential gas adsorption selectivity. The adsorption trends and electronic properties of PtSe₂, Ni-PtSe₂, and NiO-PtSe₂ on CO, NH₃, and SO₂ gas molecules were calculated based on first principles. The results showed that the CO/Ni-PtSe₂ adsorption system had the best E_ads (−1.24eV) and Q_t (−0.14e), with a variation in adsorption distance of −0.462 Å, indicating strong selectivity. Secondly, the WF and recovery rate of the SO₂/NiO-PtSe₂ adsorption system are low, making it easy to capture electrons. The NH₃/NiO-PtSe₂ system has advantages over NH₃/Ni-PtSe₂ adsorption. In addition, the hybridization between molecular orbitals and the charge transfer law during adsorption were revealed through Band gap, DOS, CDD and ELF. This work provides a new approach for gas detection of PtSe₂ monolayers doped with Ni and NiO in greenhouses, and will provide guidance for the research of new sensing materials in other fields.

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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.