Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes
| العنوان: | Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes |
|---|---|
| المؤلفون: | Bryan M. Wong, Sarah I. Allec, Niranjan V. Ilawe |
| المصدر: | The Journal of Physical Chemistry Letters. 7:2362-2367 |
| بيانات النشر: | American Chemical Society (ACS), 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Nanostructure, Materials science, Band gap, Physics::Optics, 02 engineering and technology, Conjugated system, 010402 general chemistry, 01 natural sciences, Condensed Matter::Materials Science, chemistry.chemical_compound, Atomic orbital, Computational chemistry, Physics - Chemical Physics, General Materials Science, Physical and Theoretical Chemistry, Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Heterojunction, Condensed Matter::Mesoscopic Systems and Quantum Hall Effect, 021001 nanoscience & nanotechnology, Porphyrin, 0104 chemical sciences, chemistry, Atomic electron transition, Quantum dot, Chemical physics, 0210 nano-technology |
| الوصف: | Using large-scale DFT calculations (up to 1,476 atoms and 18,432 orbitals), we present the first detailed analysis on the unusual electronic properties of recently synthesized porphyrin nanotubes. We surprisingly observe extremely large oscillations in the bandgap of these nanostructures as a function of size, in contradiction to typical quantum confinement effects (i.e., the bandgap increases with size in several of these nanotubes). In particular, we find that these intriguing electronic oscillations arise from a size-dependent alternation of aromatic/non-aromatic characteristics in these porphyrin nanotubes. Our analyses of band structures and orbital diagrams indicate that the electronic transitions in these nanostructures are direct-bandgap, optically active "bright" states that can be readily observed in photoelectron spectroscopic experiments. Most importantly due to their unusual bandgap oscillations, we find that both type I and type II donor-acceptor p-n heterojunctions are possible in these template-directed, "bottom-up synthesized" porphyrin nanotubes - a unique property that is not present in conventional carbon nanotubes. Comment: Accepted by the Journal of Physical Chemistry Letters |
| تدمد: | 1948-7185 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fab314281efea4fe1e965f3f149e085c https://doi.org/10.1021/acs.jpclett.6b01020 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....fab314281efea4fe1e965f3f149e085c |
| قاعدة البيانات: | OpenAIRE |
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