Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin

Cárdenas-Jirón, Gloria; Borges-Martínez, Merlys; Sikorski, Ember; Baruah, Tunna

doi:10.1021/acs.jpcc.6b12452

Title: Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin

Journal Article · 14 February 2017 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.6b12452 · OSTI ID:1480452

^[1]; Borges-Martínez, Merlys ^[1]; Sikorski, Ember ^[2]; Baruah, Tunna ^[3]

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

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0002168

OSTI ID:: 1480452

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 9 Vol. 121; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Effect of new asymmetrical Zn( ii ) phthalocyanines on the photovoltaic performance of a dye-sensitized solar cell Tunç, Gülenay; Güzel, Emre; Şişman, İlkay New Journal of Chemistry, Vol. 43, Issue 36 https://doi.org/10.1039/c9nj02585e	journal	January 2019

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