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Charge transfer states in organic semiconductors play crucial roles inprocesses such as singlet fission and exciton dissociation at donor/acceptorinterfaces. Recently, a time-resolved spectroscopy study ofdinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene (DNTT) thin films providedevidence for the formation of mixed Frenkel and charge-transfer excitons afterthe photoexcitation. Here we investigate optical properties and excitationdynamics of the DNTT thin films by combining ab initio calculations and astochastic Schrodinger equation. Our theory predicts that the low-energyFrenkel exciton band consists of 8 to 47% CT character. The quantum dynamicssimulations show coherent dynamics of Frenkel and CT states in 50 fs after theoptical excitation. We demonstrate the role of charge delocalization andlocalization in the mixing of CT states with Frenkel excitons as well as therole of their decoherence.

Coherent dynamics of mixed Frenkel and Charge Transfer Excitons in  Dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene Thin Films: The Importance of  Hole Delocalization