Photovoltaic solar cells, as well as photocatalytic systems, are often designed around a single photoactive molecule (a chromophore) or a molecular array anchored to a semiconductor. The conversion of sunlight to electricity occurs via absorption of light by the chromophore, followed by the interfacial electron transfer (IET) between the chromophore and semiconductor. One of the important problems in this area is rational design of chromophores that would be efficient light harvesters.
Research in the Jakubikova group aims to obtain a deeper understanding of how structural features of various chromophores influence their light-harvesting capabilities and to develop strategies for their improvement. An ideal light-harvesting molecule will absorb a wide range of visible wavelengths, with the ability to achieve long-lived excited states, efficient interfacial electron transfer into the semiconductor and long-range spatial charge separation to prevent charge-recombination and decay back into the ground state. The research efforts are focused into three areas:
- Theoretical investigation of ground and excited-state properties of photoactive molecules relevant to their light-harvesting capabilities, such as absorption of visible light and intra-molecular electron transfer.
- Development of new computational approaches for ab-initio calculations on large photoactive molecular-based assemblies (i.e., assemblies with 500 or more atoms).
- Studies of semiconductor/molecule interfaces to obtain better understanding of how various molecules bind to the semiconductor surfaces and how this affects their light-harvesting capabilities.