Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

Modeling a full photovoltaic device with first-principles simulations is such a tremendous computational task that it has remained out of reach---until now. This joint work between academia and industry combines multiple state-of-the-art methods to enable the simulation of phonon-assisted photocurrent in a realistic device under operating conditions. The fully atomistic calculations include the combined effects of electron-phonon and electron-photon coupling, as well as finite bias and temperature. Excellent agreement with experiment shows that this method could be widely useful for physicists and engineers alike to benchmark tomorrow's optoelectronic devices.