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First ab initio method for characterizing hot carriers
Date:7/17/2014

isting experiments," says Neaton. "We can even study materials that have not yet been synthesized. Since we can access structures that are ideal and defect-free with our methods, we can predict intrinsic lifetimes and mean free paths that are hard to extract from experiments due to the presence of impurities and defects in real samples. We can also use our model to directly evaluate the influence of defects and impurities."

Neaton, like Louie, is a senior MSD faculty scientist with the University of California (UC) Berkeley. Neaton also holds an appointment with the Kavli Institute for Energy Nanosciences. They are the corresponding authors of a paper in Physical Review Letters describing this work titled "Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon." Bernardi is the lead author of the paper, and Vigil-Fowler the primary coauthor.

Single-junction solar cells based on crystalline silicon are rapidly approaching the theoretical limit of their efficiency, which is approximately 30-percent. This means that if a silicon-based solar cell collects 1,000 Watts per square meter of energy, the most electricity it can generate is 300 Watts per square meter. Hot carriers are crucial to enhancing solar cell efficiency, since their thermalization results in the loss of as much as a third of the absorbed solar energy in silicon, and similar values in other semiconductors. However, the properties of hot carriers in complex materials for photovoltaic and other modern optoelectronic applications are still poorly understood.

"Our study was aimed at providing useful data for hot carrier dynamics in silicon with application in solar cells," says Bernardi. "In this study we provide calculations from first principles that describe the two key loss mechanisms, induced by electrons and phonons, respectively, with state-of-the-art accuracy and within the frameworks of density functional and many-body
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Contact: Lynn Yarris
lcyarris@lbl.gov
510-486-5375
DOE/Lawrence Berkeley National Laboratory
Source:Eurekalert  

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