An integrated computational tool for the study of the optical properties of nanoscale devices:application to solar cells and molecular wires

摘要

We present a combined computational strategy for the study of the optical properties of nanoscale systems,using a combination of codes and techniques based on Density Functional Theory (DFT) and its Time Dependent extension (TDDFT).In particular,we describe the use of Car-Parrinello molecular dynamics simulations for the study of nanoscale devices and show the integration of the obtained results with available quantum chemistry codes for the calculation of TDDFT excitation energies,including solvation effects by continuum solvation models.We review some prototypical applications of this integrated computational strategy,ranging from the interaction of dye sensitizers with TiO2 nanoparticles,of interest in the field of dye-sensitized solar cells,to transition metal molecular wires exceeding 3 nm length.