Improving the theoretical description of charge transport in organic crystals
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Charge hopping based on Marcus theory is often used to predict charge carrier mobilities in organic crystals, although it is known to systematically underestimate the values. Here we show that this deficiency may lie on a fundamental aspect of quantum statistical averages, rather than on the approximation itself. Under adequate Boltzmann weighing procedure used to evaluate electron and hole transfer integrals, a kinetic Monte Carlo model is employed to describe mobilities in an azacene derivative. The values are in good agreement with experimental data suggesting that the evaluation of transfer integrals may be the weak link in hopping transport models.
KeywordsCharge carrier mobility Transfer rate Marcus theory Monte Carlo method Hopping transport
The authors gratefully acknowledge the financial support from CAPES, CNPq and FAP-DF. P.H.O.N. and W.F.C. also acknowledge the financial support from FAP-DF grants 0193.001662/2017, and 0193.001694/2017, respectively.
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