Simulating nanostructure photovoltaics from atoms to devices

AEI 49

Joshua Schrier, jschrier@lbl.gov, Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Mailstop 50F-1650, Berkeley, CA 94720
In this poster I describe recent work on the development and application of large scale density-functional based methods to the electronic structure of multi-thousand-atom semiconductor nanostructures, including quantum-dot/quantum-well nanocrystals, tetrapods, and nanowires. Specific examples include a study of the effects of mechanical deformation on electronic transport and optical properties in CdSe and CdTe tetrapods, the design of novel nanostructures for solar energy utilization, and detailed atomistic calculation of resonant exciton transfer rates between nanocrystals.

This work was supported by the U. S. Department of Energy under Contract No. DE-AC03-76SF00098.