University of Freiburg

Institute of Physics

Theoretical Condensed Matter and Chemical Physics


Electron Transfer and Singlet Fission in Molecular Systems

Singlet fission (SF) is a process in organic molecules describing the spin-allowed conversion of an excited singlet exciton to two triplet excitons. Due to the ability of SF to multiply charge carriers, materials exhibiting SF could be utilized in solar cells to circumvent the Shockley-Queisser limit. Using theoretical methods, the scope of this project is to investigate the energy and electron transfer in molecular systems exhibiting SF.

Since multiple excitations have to be calculated in our systems, the commonly applied density functional theory (DFT) is not sufficient. Thus, we use multiconfigurational wavefunctions to describe the electronic states. This is followed by a multiconfigurational time-dependent Hartree (MCTDH) calculation to describe the multidi- mensional dynamics of the different states in molecular systems.

Figure 1: Energy level scheme of electron transfer in a molecular system exhibiting singlet fission.

Supervisor: Michael Thoss