Artículos de revistas
Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
Fecha
2016-05-11Registro en:
Medrano, Carlos Raúl; Oviedo, María Belén; Sanchez, Cristian Gabriel; Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 22; 11-5-2016; 14840-14849
1463-9076
1463-9084
CONICET Digital
CONICET
Autor
Medrano, Carlos Raúl
Oviedo, María Belén
Sanchez, Cristian Gabriel
Resumen
The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, leading to the manipulation of their optical properties. As a result of their fused aromatic core that favors π-π stacking interactions, the aggregation of these molecules can reach highly ordered nanostructures as one-dimensional nanofibers, with a fast photoinduced charge transfer mechanism. In this article, we present an atomistic description of the photoexcited exciton dynamics in noncovalently bonded perylene diimides by time integration of the electron density in the presence of external time varying electric fields. We show that our approach is able to capture and explain the physics that underlies the charge transport mechanism through perylene diimide aggregates.