BN adamantane isomers: an optical absorption spectrum study
| Autor: | David L. Azevedo, Ricardo Gargano, Wilson D. S. Alves Miranda, Samir S. Coutinho, M.S. Tavares, E. Moreira |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Nanostructure Materials science Absorption spectroscopy Adamantane chemistry.chemical_element 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology 01 natural sciences chemistry.chemical_compound Crystallography chemistry Boron nitride 0103 physical sciences Molecule General Materials Science Electron configuration Absorption (chemistry) 0210 nano-technology Boron |
| Zdroj: | Applied Physics A. 127 |
| ISSN: | 1432-0630 0947-8396 |
| Popis: | In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B $$_x$$ N $$_{10-x}$$ , with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices. |
| Databáze: | OpenAIRE |
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