Charge Localization in Acene Crystals from Ab Initio Electronic Structure
Journal article, 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.

Author

Francesco Ambrosio

University of Salerno

University of Basilicata

Julia Wiktor

Chalmers, Physics, Condensed Matter and Materials Theory

Alessandro Landi

University of Salerno

Andrea Peluso

University of Salerno

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 14 3343-3351

Atomistic Design of Photoabsorbing Materials

Swedish Research Council (VR) (2019-03993), 2020-01-01 -- 2023-12-31.

Subject Categories

Inorganic Chemistry

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1021/acs.jpclett.3c00191

PubMed

36994951

More information

Latest update

7/17/2024