Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy
Multiscale atomistic simulations were used to. understand the factors that determine the charge carrier mobility spectrum obtained from time-resolved terahertz (THz) spectroscopy in conjugated polymers. The simulation approach combines classical molecular dynamics simulations of atomic structure, large-scale electronic structure calculations, and the evaluation of the THz mobility using Kubo's lin