Mahmoud A.S. Sakr , Ghada M Abdelrazek , Hazem Abdelsalam , Omar H. Abd-Elkader , Vasil A. Saroka , Qinfang Zhang
{"title":"气敏应用中掺杂金属蒽纳米管的性能评价","authors":"Mahmoud A.S. Sakr , Ghada M Abdelrazek , Hazem Abdelsalam , Omar H. Abd-Elkader , Vasil A. Saroka , Qinfang Zhang","doi":"10.1016/j.mseb.2025.118160","DOIUrl":null,"url":null,"abstract":"<div><div>This study investigates the structural, electronic, optical, and gas adsorption properties of transition metal (Cu, Ni, Fe) and alkali metal (Li, Mg) doped anthracene nanotubes (An-NT).Structural optimizations reveal significant changes in bond lengths and angles due to metal doping, with Fe-doped A6-NT showing the most stability (binding energy: 7.63 eV). Electronic analysis indicates that Cu and Li doping reduce the energy gap (E<sub>g</sub>), enhancing conductivity in A6-NT (E<sub>g</sub> = 0.513 eV) and A7-NT (E<sub>g</sub> = 0.601 eV). Conversely, Fe, Ni, and Mg doping lead to wider energy gaps, indicating reduced conductivity. Optical properties reveal significant variations in the absorption spectra, correlating with the density of states (DOS) that shift upon doping, suggesting potential tunability for optoelectronic applications. Gas adsorption studies show enhanced interaction for CH<sub>4</sub> and CO<sub>2</sub>, with Fe-doped A6-NT and A7-NT exhibiting the highest adsorption energies. This positions them as promising candidates for gas sensing and storage applications, showcasing the potential of metal-doped anthracene nanotubes in electronic devices and gas capture technologies.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118160"},"PeriodicalIF":4.6000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Evaluating the performance of metal-doped anthracene nanotubes for gas sensing applications\",\"authors\":\"Mahmoud A.S. Sakr , Ghada M Abdelrazek , Hazem Abdelsalam , Omar H. Abd-Elkader , Vasil A. Saroka , Qinfang Zhang\",\"doi\":\"10.1016/j.mseb.2025.118160\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study investigates the structural, electronic, optical, and gas adsorption properties of transition metal (Cu, Ni, Fe) and alkali metal (Li, Mg) doped anthracene nanotubes (An-NT).Structural optimizations reveal significant changes in bond lengths and angles due to metal doping, with Fe-doped A6-NT showing the most stability (binding energy: 7.63 eV). Electronic analysis indicates that Cu and Li doping reduce the energy gap (E<sub>g</sub>), enhancing conductivity in A6-NT (E<sub>g</sub> = 0.513 eV) and A7-NT (E<sub>g</sub> = 0.601 eV). Conversely, Fe, Ni, and Mg doping lead to wider energy gaps, indicating reduced conductivity. Optical properties reveal significant variations in the absorption spectra, correlating with the density of states (DOS) that shift upon doping, suggesting potential tunability for optoelectronic applications. Gas adsorption studies show enhanced interaction for CH<sub>4</sub> and CO<sub>2</sub>, with Fe-doped A6-NT and A7-NT exhibiting the highest adsorption energies. This positions them as promising candidates for gas sensing and storage applications, showcasing the potential of metal-doped anthracene nanotubes in electronic devices and gas capture technologies.</div></div>\",\"PeriodicalId\":18233,\"journal\":{\"name\":\"Materials Science and Engineering: B\",\"volume\":\"317 \",\"pages\":\"Article 118160\"},\"PeriodicalIF\":4.6000,\"publicationDate\":\"2025-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Science and Engineering: B\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921510725001837\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/2/27 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Science and Engineering: B","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921510725001837","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/27 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Evaluating the performance of metal-doped anthracene nanotubes for gas sensing applications
This study investigates the structural, electronic, optical, and gas adsorption properties of transition metal (Cu, Ni, Fe) and alkali metal (Li, Mg) doped anthracene nanotubes (An-NT).Structural optimizations reveal significant changes in bond lengths and angles due to metal doping, with Fe-doped A6-NT showing the most stability (binding energy: 7.63 eV). Electronic analysis indicates that Cu and Li doping reduce the energy gap (Eg), enhancing conductivity in A6-NT (Eg = 0.513 eV) and A7-NT (Eg = 0.601 eV). Conversely, Fe, Ni, and Mg doping lead to wider energy gaps, indicating reduced conductivity. Optical properties reveal significant variations in the absorption spectra, correlating with the density of states (DOS) that shift upon doping, suggesting potential tunability for optoelectronic applications. Gas adsorption studies show enhanced interaction for CH4 and CO2, with Fe-doped A6-NT and A7-NT exhibiting the highest adsorption energies. This positions them as promising candidates for gas sensing and storage applications, showcasing the potential of metal-doped anthracene nanotubes in electronic devices and gas capture technologies.
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The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.
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