3 research outputs found
Estudio computacional de las propiedades ópticas de nanomateriales captadores de luz
Tesis (Doctora en Ciencias Químicas) - - Universidad Nacional de Córdoba. Facultad de Ciencias
Químicas, 2019202
Optical Properties of Graphene Nanoflakes: Shape Matters
In recent years there has been significant debate on whether the edge type of
graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their
electronic structure, thermal stability and optical properties. Using computer
simulations, we have proven that there is a fundamental difference in the
calculated absorption spectra between samples of the same shape, similar size
but different edge type, namely, armchair or zigzag edges. These can be
explained by the presence of electronic structures near the Fermi level which
are localized on the edges. These features are also evident from the dependence
of band gap on the GNF size, which shows three very distinct trends for
different shapes and edge geometries.Comment: 8 pages, 9 figures. Submitted to The Journal of Chemical Physic
Characterization of ZnO as substrate for DSSC
We present a complete analysis of the photoinjection process in 3 nm spherical ZnO nanoparticles with different dyes attached to their surface. The study was carried using a TD-DFTB model to describe the quantum dynamics of charge transfer in the presence of an external time dependent electric field simulating resonant illumination. The ZnO + dye systems have been classified according to the injection process (type I and type II) that they present. In addition, the calculated charge transfer shows that many dyes present hole injection into the nanoparticle. We have classified the charge transfer into holes or electron and compare these results with the TiO2 + dye system obtained from the literature.Fil: Mansilla Wettstein, Candela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentin