Theory and Modeling of Excited State and Carrier Dynamics in Organic Functional Materials

Who: Zhigang Shuai, Tsinghua University
Monday, July 30, 2018 - 4:00pm to 5:00pm
Mellon Institute (Social Rm)
4400 Fifth Avenue

We present our recent work on the computational investigations on the charge carrier transport and the excited state decay processes for organic energy materials. We developed a time-dependent vibration correlation function formalism for evaluating the molecular excited state non-radiative decay rate combining non-adiabatic coupling and spin-orbit coupling, to make quantitative prediction for light-emitting quantum efficiency. We proposed a nuclear tunneling enabled hopping model to describe the charge transport in organic semiconductors. An efficient time-dependent DMRG approach is proposed to calculate the optical spectra and carrier dynamics for molecular aggregates.