Charge Localization in Acene Crystals from Ab Initio Electronic Structure.

ABSTRACT: 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.

SUBMITTER: Ambrosio F 

PROVIDER: S-EPMC10084468 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature