"This 'materials by computational design' approach will potentially save years of efforts for scientists who grow materials", James P. Lewis stated.
Titan was created at the U.S. Department of Energy's Oak Ridge National Laboratory in Oak Ridge, Tennessee, to provide scientists with the most advanced computing power in the world. James P. Lewis received a grant from the Department of Energy to use the supercomputer.
Titan allows James P. Lewis, and the undergraduate and graduate students who aid him in his efforts, to test the possible effectiveness of new materials for photovoltaics without wasting money on development in the lab.
Photovoltaics are materials that generate electrical power by converting solar radiation into direct current electricity using semiconductors that exhibit the photovoltaic effect. Photovoltaic power generation employs solar panels composed of a number of solar cells containing a photovoltaic material. Materials presently used for photovoltaics include monocrystalline silicon, polycrystalline silicon, amorphous silicon, cadmium telluride and copper indium gallium selenide/sulfide.
"You can hire people to try and come up with the materials for you, but it's going to cost millions of dollars to come up with new materials that may not even work", James P. Lewis explained. "With Titan, I can search for this new material by computer and at least come up with a few likely candidates to synthesize in the lab."
The James P. Lewis group is collaborating with scientists at the National Energy Technology Laboratory in Pittsburgh where materials identified by Titan as good candidates will be synthesized.
"Now the computations and calculations can drive the synthesis, so that you get a real collaboration between the two", James P. Lewis stated. "We're not just the guy tagged on at the end to understand how a material works - we actually drive the discovery."