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

One of the major road blocks to the design and development of new, more efficient solar cells may have been cleared. Researchers with the Lawrence Berkeley National Laboratory (Berkeley Lab) have developed the first ab initio method meaning a theoretical model free of adjustable or empirical parameters for characterizing the properties of "hot carriers" in semiconductors. Hot carriers are electrical charge carriers - electrons and holes with significantly higher energy than charge carriers at thermal equilibrium.

"Hot carrier thermalization is a major source of efficiency loss in solar cells, but because of the sub-picosecond time scale and complex physics involved, characterization of hot carriers has long been a challenge even for the simplest materials," says Steven Louie, a theoretical physicist and senior faculty scientist with Berkeley Lab's Materials Sciences Division (MSD). "Our work is the first ab initio calculation of the key quantities of interest for hot carriers - lifetime, which tells us how long it takes for hot carriers to lose energy, and the mean free path, which tells us how far the hot carriers can travel before losing their energy."

All previous theoretical methods for computing these values required empirical parameters extracted from transport or optical measurements of high quality samples, a requirement that among the notable semiconductor materials has only been achieved for silicon and gallium arsenide. The ab initio method developed by Louie and Jeff Neaton, Director of the Molecular Foundry, a U.S. Department of Energy (DOE) Nanoscience User Facility hosted at Berkeley Lab, working with Marco Bernardi, Derek Vigil-Fowler and Johannes Lischner, requires no experimental parameters other than the structure of the material.

"This means that we can study hot carriers in a variety of surfaces, nanostructures, and materials, such as inorganic and organic crystals, without relying on ex
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Contact: Lynn Yarris
lcyarris@lbl.gov
510-486-5375
DOE/Lawrence Berkeley National Laboratory
Source:Eurekalert  

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First ab initio method for characterizing hot carriers
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