Charge Localization in Acene Crystals from Ab Initio Electronic Structure.
J Phys Chem Lett
; 14(13): 3343-3351, 2023 Apr 06.
Article
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| MEDLINE
| ID: mdl-36994951
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.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2023
Tipo del documento:
Article
País de afiliación:
Italia