Electronic properties of organic compound for solar cells

Clean/sustainable solar energy can be harvested at low cost by organic photovoltaic cells built with bulk heterojunction (BHJ) blends of electron-donating polymers and electron-accepting fullerene derivatives, but further improvement from the current efficiency (~10%) is hampered by lack of understanding of the blend morphology.

The purpose of this project is to gain a molecular-level understanding of donor-acceptor nanophase morphology in BHJ in order to improve device performance (>10%) by controlling the electronic structure, molecular ordering, and phase separation. It will be done with a multi-scale modeling tool bridging quantum mechanics regimes and classical mechanics (all-atom or coarse-grained) regimes, a methodology applicable to other systems/processes exhibiting several length- and time-scales.
The multiscale approach


Classical MD simulation to study nanophase morphology. 

QM calculations to design new compounds