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Charge Localization in Acene Crystals from Ab Initio Electronic Structure.

Francesco AmbrosioJulia WiktorAlessandro LandiAndrea Peluso
Published in: The journal of physical chemistry letters (2023)
The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is tested for a series of acene crystals. The calculated band gaps are found to be consistent with those achieved with the GW method at a fraction of the computational cost and in excellent accord with the experimental results at room temperature, when including the thermal renormalization. The energetics of excess holes and electrons reveals a struggle between polaronic localization and band-like delocalization. The consequences of these results on the transport properties of acene crystals are discussed.
Keyphrases
  • room temperature
  • ionic liquid