TY - JOUR
T1 - Structural and electronic properties of the P3HT-PCBM dimer
T2 - A theoretical Study
AU - Gutiérrez-González, Israel
AU - Molina-Brito, Bertha
AU - Götz, Andreas W.
AU - Castillo-Alvarado, F. L.
AU - Rodríguez, Juan I.
N1 - Funding Information:
J.I.R. thanks SIP-IPN (project 20144466) for financial support and IPN for the “Plaza de Excelencia”. J.I.R. also gratefully acknowledge Prof. Paul Ayers’ group at McMaster University for sharing the SHARCNET computer facilities. B.M.B. is thankful for the computer facilities of the “Dirección General de Cómputo y Tecnologías de Información y Comunicación” (DGTIC, UNAM) and the support by PAPIIT-UNAM (IN119811). A.W.G. acknowledges support by a TRO grant of the University of California San Diego and funding provided by the USA Department of Energy, Office of Biological and Environmental Research and Office of Advanced Scientific Computing Research (SciDAC award DE-AC36-99G0-10337). This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575 . Computer time was provided by the San Diego Supercomputer Center through XSEDE awards TG-CHE100149 and TG-CHE130010 to A.W.G.
PY - 2014/9/18
Y1 - 2014/9/18
N2 - A density functional theory (DFT) study of the supramolecular dimer formed by a 8-unit oligomer of the poly(3-hexylthiophene) (P3HT) and the fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is presented. A dispersion-corrected exchange-correlation potential was used to afford for the long-range van der Waals interactions. Our calculations predict two stable isomers in which the P3HT 8-mer forms a U-shaped structure surrounding the PCBM. From time-dependent DFT calculations it was determined that the maximum absorption intensity of the P3HT-PCBM dimer undergoes a blue-shift of about 80 nm with respect to the isolated P3HT oligomer in qualitative agreement with the experimental facts.
AB - A density functional theory (DFT) study of the supramolecular dimer formed by a 8-unit oligomer of the poly(3-hexylthiophene) (P3HT) and the fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is presented. A dispersion-corrected exchange-correlation potential was used to afford for the long-range van der Waals interactions. Our calculations predict two stable isomers in which the P3HT 8-mer forms a U-shaped structure surrounding the PCBM. From time-dependent DFT calculations it was determined that the maximum absorption intensity of the P3HT-PCBM dimer undergoes a blue-shift of about 80 nm with respect to the isolated P3HT oligomer in qualitative agreement with the experimental facts.
UR - http://www.scopus.com/inward/record.url?scp=84906772047&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.08.030
DO - 10.1016/j.cplett.2014.08.030
M3 - Artículo
SN - 0009-2614
VL - 612
SP - 234
EP - 239
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -