Electronic properties and nonlinear optical responses of boron/nitrogen-doped zigzag graphene nanoribbons
| Autor: | Yang-Yang Hu, Weiqi Li, Wei Quan Tian, Ji-Kang Feng, Li Yang |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_element
Nanotechnology Nitrogen doped 02 engineering and technology 010402 general chemistry 01 natural sciences Quantum chemistry Catalysis law.invention Condensed Matter::Materials Science Nonlinear optical law Condensed Matter::Superconductivity Boron Electronic properties Chemistry business.industry Graphene Organic Chemistry General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Zigzag Optoelectronics Condensed Matter::Strongly Correlated Electrons 0210 nano-technology business Graphene nanoribbons |
| Zdroj: | Canadian Journal of Chemistry. 94:620-625 |
| ISSN: | 1480-3291 0008-4042 |
| DOI: | 10.1139/cjc-2016-0037 |
| Popis: | The electronic properties and second-order nonlinear optical (NLO) responses of B/N-doped zigzag graphene nanoribbon (ZGNR) have been investigated using quantum chemistry methods. The electron-deficient B atoms prefer to form π-conjugation with the C atoms nearby along the B-doped zigzag edge. On the other hand, the electron-rich N atoms with radical characteristics weaken the conjugated bonding effects in the N-doped ZGNR. The NLO response of the ZGNR is enhanced by doping only one zigzag edge with B or N atoms. The conjugated B-doped zigzag edge takes the role of electron donor, while the N-doped zigzag edge serves as electron acceptor, giving rise to the discordant impact on the second-order NLO response of the BN-doped ZGNR. |
| Databáze: | OpenAIRE |
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