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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

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Charge Localization in Acene Crystals from Ab Initio Electronic Structure.

Ambrosio Francesco F Wiktor Julia J Landi Alessandro A Peluso Andrea A

The journal of physical chemistry letters 20230330 13

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 lo ...[more]

PMID: 36994951

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