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In my research I apply linear-scaling DFT methods to model the properties and dynamics of electronic excitations in organic materials. The aim is to improve the understanding of processes that are relevant for applications in organic photovoltaics.
Two examples for such processes are charge generation at interfaces and singlet fission. Singlet fission is a multi-exciton-generation process that holds the promise of enabling photovoltaic devices that overcome the Shockley-Queisser limit. The ONETEP linear-scaling code allows calculations on large supercells which helps to accurately model effects of the molecular evironment (e.g. screening) on the excitations.
In Plain English
I use computer simulations to model different aspects of the inner workings of organic solar cells. These cells could be a cheap alternative to conventional silicon-based solar cells, but progress in this area is hampered by a lack of theoretical understanding of how they actually work. Improved understanding could lead to better design rules and ultimately more efficient organic solar cells.
- Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering Nature Communications 7 13622 2016
- Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT Physical Review B 93 165102 2016 [arXiv:1603.02174]