Photoisomerization and its effect in the opto-electronic properties of organic photovoltaic materials: A quantum chemistry study.

• A theoretical DFT methodology may be used to tailor novel solar cell devices. • Lowest-energy structures at ground and excited states were computed in OPV materials. • Dihedral angles related to shifting of absorption maxima in UV–vis simulated spectra. • Descriptors obtained from electronic structure may aid to improve PV efficiencies. A density functional theory study was performed on a series of organic photovoltaic materials with a promising potential to be implemented as the active layer in a solar cell device. A thorough analysis on the molecular structure at ground and excited state revealed that some of the systems in the series of molecules observed in the ground state is dramatically altered in the first excitation. The dihedral deviations could be addressed as a ruling mechanism behind isomerization and its influence in the opto-electronic properties. The computation of absorption spectra at ground and excited state geometries showed a significant shift in the absorption maxima, presumably due to such geometrical changes. Furthermore, the computation of dipole moments gave us insights into the possible charge transfer from the OPV material to an acceptor in a solar cell device. This is critical when the system is implemented in such a device. Additionally, relevant photovoltaic parameters were collected, and a candidate series of OPV systems was proposed as potential materials for the heterojunctions of a solar cell device. The given theoretical methodology and the photovoltaic data computationally obtained may aid in the in silico design of novel donor materials for the new generation of solar cells. [ABSTRACT FROM AUTHOR]