Marco Bernardi, Ph.D., California Institute of Technology
Abstract:
Calculations of charge transport and ultrafast dynamics have relied on heuristic approaches for the past several decades. Recent progress in combining density functional theory and related methods with kinetic equations, such as the Boltzmann transport equation (BTE), are enabling spectacular advances in computing carrier dynamics in materials from first principles. A special role is played by the interaction between charge carriers and lattice vibrations, also known as the electron-phonon (e-ph) interaction, which dominates carrier dynamics at room temperature and for carrier energies within a few eV of the band edges. We will discuss our recently developed methods to compute and interpolate e-ph scattering processes on ultra-fine Brillouin zone grids, and then show how these developments enable new computations of charge transport and ultrafast dynamics, including:
