Exciton dissociation and charge separation at donor-acceptor interfaces from quantum-classical dynamics simulations.

  title={Exciton dissociation and charge separation at donor-acceptor interfaces from quantum-classical dynamics simulations.},
  author={Aaron Kelly},
  journal={Faraday discussions},
  • Aaron Kelly
  • Published 3 June 2019
  • Physics
  • Faraday discussions
In organic photovoltaic (OPV) systems, exciton dissociation and ultrafast charge separation at donor-acceptor heterojunctions both play a key role in controlling the efficiency of the conversion of excitation energy into free charge carriers. In this work, nonadiabatic dynamics simulations based on the quantum-classical Liouville equation are employed to study the real-time dynamics of exciton dissociation and charge separation at a model donor-acceptor interface. Benchmark comparisons for a… 
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