{"title":"Study of NO, CO, and CO2 gas adsorption on Ni-doped ZnO monolayers for sensing applications","authors":"Hoang Van Ngoc, Huynh Thi Phuong Thuy","doi":"10.1016/j.cplett.2025.142020","DOIUrl":null,"url":null,"abstract":"<div><div>This study explores the adsorption behavior of NO, CO, and CO<sub>2</sub> gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO<sub>2</sub>-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142020"},"PeriodicalIF":2.8000,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425001605","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
This study explores the adsorption behavior of NO, CO, and CO2 gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO2-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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