National Center for Computational Sciences

PI: Lin-Wang Wang, Lawrence Berkeley National Laboratory

Nanostructures such as quantum dots and wires, composite quantum rods, and core/shell structures have been proposed for electronic or optical devices like solar cells. For the successful design and deployment of such devices, however, a clear understanding of the electronic structure of such systems is essential. Yet, despite more than a decade of research, some critical issues regarding the electronic structure of even moderately complex nanostructures is still poorly understood. This project uses large-scale density-functional calculations to investigate nanostructures with different geometries and heterostructure composites, the effects of different surface passivations and surface layers (e.g., the cation [or anion] terminated [0001] bottom layer in a nanostructure), and the effect of a single dopant in a nanostructure. These theoretical calculations will help in the design of better solar cells using nanostructures, which could have a great impact on the solar cell field and thereby help address several important energy issues.