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Title: Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

Here, we study the electronic structure of C 60 fullerenes functionalized with a thiophene-diketopyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C 60-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C 60 fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C 61-butyric acid methyl ester (PCBM)-P3MT complex.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Univ. of Texas, El Paso, TX (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
SC0006818; SC0002168; DMR-1205302; TG-DMR090071
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Texas, El Paso, TX (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Contributing Orgs:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemical compounds and components; electrochemistry; chemical elements; fullerenes; electronic structure; excitation energies; bond length; excitons; leptons; density functional theory
OSTI Identifier:
1469583
Alternate Identifier(s):
OSTI ID: 1246532

Baruah, Tunna, Garnica, Amanda, Paggen, Marina, Basurto, Luis, and Zope, Rajendra R. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT. United States: N. p., Web. doi:10.1063/1.4944469.
Baruah, Tunna, Garnica, Amanda, Paggen, Marina, Basurto, Luis, & Zope, Rajendra R. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT. United States. doi:10.1063/1.4944469.
Baruah, Tunna, Garnica, Amanda, Paggen, Marina, Basurto, Luis, and Zope, Rajendra R. 2016. "Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT". United States. doi:10.1063/1.4944469. https://www.osti.gov/servlets/purl/1469583.
@article{osti_1469583,
title = {Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT},
author = {Baruah, Tunna and Garnica, Amanda and Paggen, Marina and Basurto, Luis and Zope, Rajendra R.},
abstractNote = {Here, we study the electronic structure of C60 fullerenes functionalized with a thiophene-diketopyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C60-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C60 fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C61-butyric acid methyl ester (PCBM)-P3MT complex.},
doi = {10.1063/1.4944469},
journal = {Journal of Chemical Physics},
number = 14,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}