AMAYA SUÁREZ , Javier

En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades estructurales y optoelectrónicas de materiales nanoestructurados usados como captores de energía en celdas solares sensibilizadas. En primer lugar, se han examinado los calcogenuros de plomo (sulfuro, seleniuro y telururo), que...

Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally isolate the effect of each of them on the adsorption spectra of the system, we have modeled different Cu2S QDSCs models by means of DFT. A bottom-up approach can differentiate the effect of each component in the...

Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ability for a sensitizer to harvest light photons and inject the excited electrons into a photoanode, typically a metal oxide, determines the performance and operation range of the solar cell. Metal complexes with...

Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has been estimated on the basis of molecular dynamics simulations. The dependence of the interfacial properties on the salinity of the aqueous phase and the temperature has been simulated. Different concentrations in NaCl and CaCl2...

The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density functional theory calculations including dispersion forces. First, we analyzed the electronic structure of Ag2S and FeS2 nanocluster models, as prototypes of quantum dots, focusing on the electronic structure and absorption...

In the last ten years, there has been an acceleration in the pace at which new catalysts for the watergas shift reaction are designed and synthesized. Pt-based catalysts remain the best solution when only activity is considered. However, cost, operation temperature, and deactivation phenomena are important variables when these catalysts are...