Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin
Abstract
In this work, we present a theoretical study at the density functional theory (DFT) level and time-dependent DFT of the ground and singlet excited states of electron donor–acceptor complexes formed by porphyrin (TPP)/smaragdyrin (TPOS) (expanded porphyrin), as light-harvesting systems, and fullerene (C60)/graphene oxide (GO), as acceptor nanocarbon structure. We investigate the effect of the nanocarbon on UV–vis electronic absorption of porphyrin/smaragdyrin, using the functionals B3LYP, PBE, M06, and wB97XD. The results showed the lowest deviation of the Q-band for the functional M06 (0.01–0.02 eV). Electronic absorption spectra calculated for the complexes with M06 predict that (a) graphene oxide increases the intensity of the Soret band, (b) fullerene produces a red-shift of the Q bands (4 nm) with respect to graphene oxide, and (c) smaragdyrin causes a red-shift of Q (27–48 nm) and Soret (37 nm) absorption bands as compared to porphyrin. We also investigate the effect of the nanocarbon structure on the charge-transfer (CT) excited states. Using the perturbative delta-SCF method with the PBE functional, we found that the charge-transfer excitation energy increases as TPOS-C60 (2.53 eV) < TPP-GO (2.89 eV) < TPP-C60 (3.01 eV) < TPOS-GO (3.28 eV). The presence of a nanocarbon structure affects more strongly smaragdyrin (~0.8more »
- Authors:
-
[1];
- Univ. de Santiago de Chile (USACH), Santiago (Chile). Lab. de Química Teórica, Facultad de Química y Biología
- Univ. of Texas at El Paso, TX (United States). Dept. of Physics
- Univ. of Texas at El Paso, TX (United States). Dept. of Physics
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1480452
- Grant/Contract Number:
- SC0002168
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 9; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY
Citation Formats
Cárdenas-Jirón, Gloria, Borges-Martínez, Merlys, Sikorski, Ember, and Baruah, Tunna. Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin. United States: N. p., 2017.
Web. doi:10.1021/acs.jpcc.6b12452.
Cárdenas-Jirón, Gloria, Borges-Martínez, Merlys, Sikorski, Ember, & Baruah, Tunna. Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin. United States. https://doi.org/10.1021/acs.jpcc.6b12452
Cárdenas-Jirón, Gloria, Borges-Martínez, Merlys, Sikorski, Ember, and Baruah, Tunna. Tue .
"Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin". United States. https://doi.org/10.1021/acs.jpcc.6b12452. https://www.osti.gov/servlets/purl/1480452.
@article{osti_1480452,
title = {Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin},
author = {Cárdenas-Jirón, Gloria and Borges-Martínez, Merlys and Sikorski, Ember and Baruah, Tunna},
abstractNote = {In this work, we present a theoretical study at the density functional theory (DFT) level and time-dependent DFT of the ground and singlet excited states of electron donor–acceptor complexes formed by porphyrin (TPP)/smaragdyrin (TPOS) (expanded porphyrin), as light-harvesting systems, and fullerene (C60)/graphene oxide (GO), as acceptor nanocarbon structure. We investigate the effect of the nanocarbon on UV–vis electronic absorption of porphyrin/smaragdyrin, using the functionals B3LYP, PBE, M06, and wB97XD. The results showed the lowest deviation of the Q-band for the functional M06 (0.01–0.02 eV). Electronic absorption spectra calculated for the complexes with M06 predict that (a) graphene oxide increases the intensity of the Soret band, (b) fullerene produces a red-shift of the Q bands (4 nm) with respect to graphene oxide, and (c) smaragdyrin causes a red-shift of Q (27–48 nm) and Soret (37 nm) absorption bands as compared to porphyrin. We also investigate the effect of the nanocarbon structure on the charge-transfer (CT) excited states. Using the perturbative delta-SCF method with the PBE functional, we found that the charge-transfer excitation energy increases as TPOS-C60 (2.53 eV) < TPP-GO (2.89 eV) < TPP-C60 (3.01 eV) < TPOS-GO (3.28 eV). The presence of a nanocarbon structure affects more strongly smaragdyrin (~0.8 eV) than porphyrin (~0.1 eV). We show that the binding between smaragdyrin and fullerene C60 favors the charge separation states with a lower energy cost, which means that these systems present an advantage for its application in photovoltaic cells.},
doi = {10.1021/acs.jpcc.6b12452},
journal = {Journal of Physical Chemistry. C},
number = 9,
volume = 121,
place = {United States},
year = {Tue Feb 14 00:00:00 EST 2017},
month = {Tue Feb 14 00:00:00 EST 2017}
}
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- Cárdenas-Jirón, Gloria I.; Barboza, Cristina A.; López, Ramón
- The Journal of Physical Chemistry A, Vol. 115, Issue 43
Effect of Chlorin Structure on Theoretical Electronic Absorption Spectra and on the Energy Released by Porphyrin-Based Photosensitizers
journal, November 2008
- Palma, Marcela; Cárdenas-Jirón, Gloria I.; Menéndez Rodríguez, M. Isabel
- The Journal of Physical Chemistry A, Vol. 112, Issue 51
Experimental and theoretical characterization of Ru(II) complexes with polypyridine and phosphine ligands
journal, November 2009
- Yáñez, Mauricio; Guerrero, Juan; Aguirre, Pedro
- Journal of Organometallic Chemistry, Vol. 694, Issue 23
Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material
journal, April 2016
- Menéndez, M. Isabel; López, Ramón; Yañez, Mauricio
- Theoretical Chemistry Accounts, Vol. 135, Issue 5
Syntheses, Spectroscopic and AFM Characterization of Some Manganese Porphyrins and Their Hybrid Silica Nanomaterials
journal, March 2009
- Fagadar-Cosma, Eugenia; Mirica, Marius Constantin; Balcu, Ionel
- Molecules, Vol. 14, Issue 4
Synthesis, Photochemistry, and Electrochemistry of Single-Wall Carbon Nanotubes with Pendent Pyridyl Groups and of Their Metal Complexes with Zinc Porphyrin. Comparison with Pyridyl-Bearing Fullerenes
journal, May 2006
- Alvaro, Mercedes; Atienzar, Pedro; de la Cruz, Pilar
- Journal of the American Chemical Society, Vol. 128, Issue 20
Covalent Functionalization of Carbon Nanohorns with Porphyrins: Nanohybrid Formation and Photoinduced Electron and Energy Transfer
journal, May 2007
- Pagona, G.; Sandanayaka, A. S. D.; Araki, Y.
- Advanced Functional Materials, Vol. 17, Issue 10
Opening and Closure of the Fullerene Cage incis-Bisimino Adducts of C60: The Influence of the Addition Pattern and the Addend
journal, August 1996
- Schick, Georg; Hirsch, Andreas; Mauser, Harald
- Chemistry - A European Journal, Vol. 2, Issue 8
Energetic preference in 5,6 and 6,6 ring junction adducts of C60: fulleroids and methanofullerenes
journal, September 1993
- Prato, Maurizio; Lucchini, Vittorio; Maggini, Michele
- Journal of the American Chemical Society, Vol. 115, Issue 18
Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT
journal, April 2016
- Baruah, Tunna; Garnica, Amanda; Paggen, Marina
- The Journal of Chemical Physics, Vol. 144, Issue 14
Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin/C 60 dyads
journal, February 2013
- Olguin, Marco; Zope, Rajendra R.; Baruah, Tunna
- The Journal of Chemical Physics, Vol. 138, Issue 7
Works referencing / citing this record:
Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review
journal, July 2018
- Cárdenas‐Jirón, Gloria; Borges‐Martínez, Merlys; Mera‐Adasme, Raúl
- International Journal of Quantum Chemistry, Vol. 119, Issue 2
Synthesis of Novel Symmetric Porphyrin Schiff Base Dimers by Solid–Liquid Reaction Methodology
journal, April 2019
- Yaseen, Muhammad; Farooq, Zahid; Mahmood, Mian H. R.
- Journal of Heterocyclic Chemistry, Vol. 56, Issue 5
The influence of antenna and anchoring moieties on the improvement of photoelectronic properties in Zn( ii )–porphyrin–TiO 2 as potential dye-sensitized solar cells
journal, January 2019
- Urzúa-Leiva, Rodrigo; Pino-Rios, Ricardo; Cárdenas-Jirón, Gloria
- Physical Chemistry Chemical Physics, Vol. 21, Issue 8
Effect of new asymmetrical Zn( ii ) phthalocyanines on the photovoltaic performance of a dye-sensitized solar cell
journal, January 2019
- Tunç, Gülenay; Güzel, Emre; Şişman, İlkay
- New Journal of Chemistry, Vol. 43, Issue 36
Covalently linked porphyrin-graphene oxide nanocomposite: synthesis, characterization and catalytic activity
journal, October 2019
- Ahmed, Altaf; Devi, Gita; Kapahi, Ashu
- Journal of Materials Science: Materials in Electronics, Vol. 30, Issue 22