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CRD Nanoscience Project Awarded 1.5 Million Hours under DOE INCITE Program

January 8, 2007

DOE Under Secretary of Science Ray Orbach today announced the 2007 INCITE (Innovative and Novel Computational Impact on Theory and Experiment) program allocations. Among the projects awarded time was “Linear Scale Electronic Structure Calculations for Nanostructures,” led by Lin-Wang Wang of CRD's Scientific Computing Group. The project was awarded 1.5 million processor-hours on the Cray XT3 supercomputer at Oak Ridge. Co-investigators are Juan Meza and Zhengji Zhao, both of CRD.

“This INCITE award will allow us to calculate the internal electric fields and their effects on the electronic and optical properties of nanostructures consisting of hundreds of thousands of atoms,” Lin-Wang said. “It will help us to design better nanoscience applications ranging from single electron devices to solar cells.”

Here is the research summary for the project:

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 are still poorly understood. This proposal will use 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 address several important energy issues.