Massively parallel FDTD-FBMC simulations of nonlinear hole dynamics in silicon at cryogenic temperatures driven by intense EM THz pulses

Abstract

THz spectroscopy with intense electromagnetic (EM) pulses offers unique avenues to study the charge carrier dynamics in semiconductors. Quantitative analysis of the experiment requires a detailed microscopic model that is based on the wave propagation within the sample and on the strongly nonparabolic dispersion relation of the valence bands. With a finite difference time domain (FDTD) solver for the EM wave in conjunction with a full band Monte Carlo (FBMC) model for the holes the generation of higher harmonics by the nonlinear hole response in the p-doped silicon sample can be simulated. Due to impurity freeze-out at the cryogenic temperature the hole density is low and the FDTD solver can be decoupled from the FBMC model by a perturbation approach. This enables the independent processing of a very large number of holes on a computer cluster with nearly 100% computational efficiency resulting in a very low level of stochastic noise, which is necessary to achieve a reasonable signal to noise ratio for the faint higher harmonics. The simulations show that at THz frequencies and cryogenic temperatures strong generation of higher harmonics is only possible, if the band structure is nonparabolic.