Structural and electronic properties of the P3HT-PCBM dimer: A theoretical Study
Por:
Gutiérrez-González I., Molina-Brito B., Gotz, AW, Castillo-Alvarado F.L., Rodríguez J.I.
Publicada:
18 sep 2014
Resumen:
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. © 2014 Elsevier B.V.
Filiaciones:
Gutiérrez-González I.:
Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, U.P. A.L.M., Col. San-Pedro Zacatenco, C.P. 07738, México D.F., Mexico
Unidad Académica Profesional Nezahualcóyotl, Universidad Autónoma Del Estado de México, Ciudad Nezahualcóyotl, Av. Bordo de Xochiaca s/n, C.P. 57000, Edo. de México, Mexico
Molina-Brito B.:
Univ Nacl Autonoma Mexico, Fac Ciencias, Mexico City 04510, DF, Mexico
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-646, 04510 México D.F., Mexico
Castillo-Alvarado F.L.:
Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, U.P. A.L.M., Col. San-Pedro Zacatenco, C.P. 07738, México D.F., Mexico
Rodríguez J.I.:
Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, U.P. A.L.M., Col. San-Pedro Zacatenco, C.P. 07738, México D.F., Mexico
San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive, San Diego, CA 92093-0505, United States
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