Recently, we have developed a new direct coupling code and automated workflow that efficiently calculates electron coupling and charge hoping rates according to the Marcus theory formula: kET=(HDA2/(h/2p)(p/(?kBT)1/2exp(-(?G0+?)2/(4?kBT)) Here, T is the temperature, ? is the reorganization energy, HDA is the electron coupling between a donor and acceptor, ?G0 is the free energy difference between the initial and final charge transfer states, while kB is the Boltzmann constant and h is the Planck constant. The workflows are based on Jaguar code provided by Schr�dinger Inc. that includes Density Functional Theory (DFT) method and conventional Hartree-Fock (HF) approach.To calculate the electron coupling, HDA, two different approaches were considered. The first approach is based on the obtaining the wave functions of a donor-acceptor pair as single monomers using DFT. Subsequently, these wave functions were applied in HF spin restricted or unrestricted code to obtain electron coupling. The second approach is based on the constrained DFT method. The wave functions of the donor-acceptor pair were gained from two dimer calculations. First, the charge was constrained on the donor and next on the acceptor.  Afterwards, these wave functions were explored in the HF method to obtain the intermolecular coupling. In this presentation, electron coupling transfer rates are evaluated for pentacene crystal and 1,3-Bis(N-carbazolyl)benzene amorphous structure as test cases. We show the accuracy in two different approaches and show the dependencies of electron coupling on functional and basis set. Using the most efficient level of theory, predictions on the charge transfer for other prospective materials will be discussed.

Predictions of charge transfer in organic photovoltaic materials

247th National Meeting (2014)

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