Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Jingrui LiMichael Thoss

Abstract

A recently developed methodology to simulate photoinduced electron transfer processes at dye-semiconductor interfaces is outlined. The methodology employs a first-principles-based model Hamiltonian and accurate quantum dynamics simulations using the multilayer multiconfiguration time-dependent Hartree approach. This method is applied to study electron injection in the dye-semiconductor system coumarin 343-TiO2. Specifically, the influence of electronic-vibrational coupling is analyzed. Extending previous work, we consider the influence of Dushinsky rotation of the normal modes as well as anharmonicities of the potential energy surfaces on the electron transfer dynamics.

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Citations

Sep 24, 2016·The Journal of Physical Chemistry. a·Judah S HighElena Jakubikova
Mar 15, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Alexey V Akimov, Oleg V Prezhdo
May 10, 2017·The Journal of Chemical Physics·Wenjun Ouyang, Joseph E Subotnik
Dec 7, 2018·Journal of Chemical Theory and Computation·Gareth W RichingsScott Habershon
Oct 31, 2019·The Journal of Physical Chemistry. a·Jia-Jia YangGanglong Cui

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