Dresden 2017 – scientific programme
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O: Fachverband Oberflächenphysik
O 27: Surface Dynamics: Theory
O 27.4: Talk
Tuesday, March 21, 2017, 11:30–11:45, TRE Phy
Insights of the Ultrafast Charge Transfer Process in CdSe Quantum Dot/Organic Molecule System: A Real-Time Time-Dependent Ab Initio Study — •Zhi Wang1, Jan-Philip Merkl1, Mona Rafipoor1, Holger Lange1, Lin-Wang Wang2, and Gabriel Bester1 — 1Institut für Physikalische Chemie, Universität Hamburg — 2Material Science Division, Lawrence Berkeley National Laboratory
We report for the first time a real-time time-dependent density function theory (rt-TDDFT) simulation on experimental size CdSe quantum dot/organic molecule system, to analyze its ultrafast (femtosecond to sub-picosecond) photoexcited charge transfer (CT) dynamics. Non-adiabatic dynamic details, such as the size-dependence of CT process, the carrier separation and cooling, the electron-phonon interaction and Auger-assisted process are presented using our high-efficient rt-TDDFT package. Our results are in excellent agreement with experiment data.