Mariachiara Pastore

TL;DR: In this paper, a comprehensive theoretical study on the electronic absorption spectra of a representative group of organic dyes (L0, D4, D5, C217, and JK2) employed in dye-sensitized solar cell devices is reported.

TL;DR: The results open the possibility of computationally screening the various aggregation patterns and predicting the corresponding optical response, thus paving the way to an effective molecular engineering of further enhanced sensitizers for solar cell applications.

TL;DR: In this article, the effect of dye adsorption on the TiO2 conduction band energy in dye-sensitized solar cells was investigated, and it was shown that an extensive charge rearrangement accompanies the dye-TiO2 interaction, which amounts to transfer of up to 0.3-0.4 electrons from the dyes bound in a dissociative mode to the semiconductor.

TL;DR: The n-electron valence state perturbation theory (NEVPT) as mentioned in this paper is a form of multireference perturbations theory which is based on a zero order reference wave function of CAS-CI type (complete active space configuration interaction) and characterized by the utilization of correction functions (zero order wavefunctions external to the CAS) of multi-ireference nature, obtained through the diagonalization of a suitable twoelectron model Hamiltonian in some well defined determinant spaces.

TL;DR: The calculations show that the different dye anchoring groups give rise to a very different electronic coupling between the dye and the manifold of unoccupied semiconductor states, thus implying different electron injection mechanisms.