Computational investigations for singlet fission process

Organic molecules possess a significant potential to get employed as electronic materials in photonic devices. However, the processes involving these materials are not significantly efficient. The goal of the research is to increase the efficiency of these materials such as to overcome the Shockley-Queisser limit (42%) on the efficiency of solar cells.

Singlet fission is a process which results in multiple exciton generation and two triplets (or more) can be generated at the cost of single photon absorbed. The work on singlet fission has been focused on polyacenes molecules. The role of HOMO-LUMO states and the energy of ground and excited states can be estimated using various quantum mechanical calculations. Th effect of substituents, solvent effect, and correlation effects will also be taken into considerations using ab initio approach and DMRG calculations.