Insights of the Ultrafast Charge Transfer Process in CdSe Quantum Dot/Organic Molecule System: A Real-Time Time-Dependent Ab Initio Study.

ORAL

Abstract

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.

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Authors

  • Zhi Wang

    • Institute of Physical Chemistry, University of Hamburg

  • Jan-Philip Merkl

    • Institute of Physical Chemistry, University of Hamburg

  • Mona Rafipoor

    • Institute of Physical Chemistry, University of Hamburg

  • Holger Lange

    • Institute of Physical Chemistry, University of Hamburg

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Natl Lab

  • Gabriel Bester

    • Institute of Physical Chemistry, University of Hamburg