Nanoleite: a new semiconducting carbon allotrope predicted by density functional theory
| Autor: | Mohamed Al Fahim, Khalid Askar, Daniel S. Choi, Larry A. Burchfield, Ru Li, Hamdan Bin Issa Al Nahyan |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Band gap Phonon General Chemical Engineering Physics::Optics Lonsdaleite Primitive cell 02 engineering and technology General Chemistry Carbon nanotube 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Gallium arsenide law.invention Condensed Matter::Materials Science chemistry.chemical_compound chemistry law Indium phosphide Density functional theory 0210 nano-technology |
| Zdroj: | RSC Advances. 10:38782-38787 |
| ISSN: | 2046-2069 |
| Popis: | In this report, a new carbon allotrope named nanoleite is proposed. Its crystal structure is constructed by embedding carbon nanotubes into the matrix of lonsdaleite periodically, leading to a hexagonal primitive unit cell. The equilibrium structure of nanoleite is fully relaxed by density functional theory calculation, and we demonstrate that nanoleite is a semiconductor with an indirect energy bandgap of 2.06 eV. Furthermore, it has a high absorption coefficient in the visible spectrum range, which is comparable to that of the gallium arsenide and indium phosphide. X-ray diffraction patterns and phonon modes are also studied. |
| Databáze: | OpenAIRE |
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