Project Title

Charge Transport in Quantum Dot Assemblies


Mark T. Lusk




Project summary

Quantum dots have optical properties that make them very attractive to incorporate into solar cell materials, but no one has been able to figure out how to efficiently remove the energy that these dots absorb. We seek to identify functionalizing ligands that cause excitons (electron-hole pairs) to efficiently dissociate into charge carriers that rapidly hop from dot to dot, to be eventually collected at electrodes. The proposed research will use HPC simulations of phonon-assisted charge separation and transport to test new solar materials paradigms that harness novel quantum mechanical processes.

Commercial software

DMol3 in Materials Studio (Accelrys) although we will try to cease using this code by summer 2012. Siesta will replace it for most applications.

Open Source software

PARSEC, SIESTA, NWChem RGWBS and the NANOPSE suite. We will also consider the new Berkeley GW code.