The project involves running theoretical computation on newly designed hole cunductors and dyes for new-generation solar cells. Theoretical computations of this kind are useful both during the design stage of the molecule and afterwards.
During the design stage, computations can help to predict the molecule's geometry and orbital shapes, in order to understand how different molecules can stack together and how charges can travel through them. The computation of HOMO/LUMO levels and, possibly, UV-Vis is also important to understand if the orbitals' energies are compatible with other elements of the solar cell. These computations are useful to understand how different functional groups can affect the molecule's properties and to perform a screening before the synthetic step to understand if a certain compound might be useful or not.
After the design stage, it is useful to compare experimental values obtained with measurements with the computated values. This is done to verify that the calculated data, often not obtainable through experiments (e.g. the molecule's orbital shapes), is actually meaningful for the studied molecule.
This project aims to analyse metal complexes and larger organic molecules.