DFT study of electronic structure and properties of N, Si and Pd-doped carbon nanotubes
| Autor: | Chuanji Chen, Hongyou Wei, Xujie Chen, Cuihua Zhao, Shijian Xie, Jianhua Chen, Xi Zhou |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Silicon Band gap chemistry.chemical_element 02 engineering and technology Electronic structure Carbon nanotube 010402 general chemistry 01 natural sciences law.invention Condensed Matter::Materials Science Impurity law Condensed Matter::Superconductivity Materials Chemistry business.industry Process Chemistry and Technology Doping 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Semiconductor chemistry Chemical physics Ceramics and Composites Condensed Matter::Strongly Correlated Electrons 0210 nano-technology business Palladium |
| Zdroj: | Ceramics International. 44:21027-21033 |
| ISSN: | 0272-8842 |
| Popis: | The electronic structure and properties of N, Si and Pd-doped (10,0) SWCNTs were studied by DFT method. N, Si and Pd dopings induced great structural modifications of the carbon nanotube walls. The type of SWCNT changes from semiconductor to metal conductor after N doping. The semiconducting property is well maintained for Si- and Pd-doped CNTs, however, the band gaps of Si- and Pd-doped CNTs decrease because of the interaction between doping atoms and nanotubes. The band gap of Pd-doped CNT (0.35 eV) is smaller than that of Si-doped one (0.39 eV). The impurity levels appear along with 2p orbitals of carbon atom, and DOS curves with different dopings change substantially. For N-doped CNT, carbons lose electrons, and nitrogen gains electrons, while carbons gain electrons, silicon and palladium lose electrons for Si- and Pd-doped CNTs. The different electronic structures caused by different dopings result in different properties of CNTs. |
| Databáze: | OpenAIRE |
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