Evaluating the performance of metal-doped anthracene nanotubes for gas sensing applications

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Science and Engineering: B Pub Date : 2025-02-27 DOI:10.1016/j.mseb.2025.118160

Mahmoud A.S. Sakr , Ghada M Abdelrazek , Hazem Abdelsalam , Omar H. Abd-Elkader , Vasil A. Saroka , Qinfang Zhang

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Abstract

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_g), enhancing conductivity in A6-NT (E_g = 0.513 eV) and A7-NT (E_g = 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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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： 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.