Structure and Electronic Properties of TiO₂ Nanoclusters and Dye⁻Nanocluster Systems Appropriate to Model Hybrid Photovoltaic or Photocatalytic Applications.

ABSTRACT: We report the results of a computational study of TiO₂ nanoclusters of various sizes as well as of complex systems with various molecules adsorbed onto the clusters to set the ground for the modeling of charge transfer processes in hybrid organic⁻inorganic photovoltaics or photocatalytic degradation of pollutants. Despite the large number of existing computational studies of TiO₂ clusters and in spite of the higher computing power of the typical available hardware, allowing for calculations of larger systems, there are still studies that use cluster sizes that are too small and not appropriate to address particular problems or certain complex systems relevant in photovoltaic or photocatalytic applications. By means of density functional theory (DFT) calculations, we attempt to find accepta

SUBMITTER: Oprea CI 

PROVIDER: S-EPMC6474027 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature