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 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10084468 | PMC |
| http://dx.doi.org/10.1021/acs.jpclett.3c00191 | DOI Listing |
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