Charge Localization in Acene Crystals from Ab Initio Electronic Structure
Artikel i vetenskaplig tidskrift, 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.

Författare

Francesco Ambrosio

Universita degli Studi di Salerno

Universita degli Studi della Basilicata

Julia Wiktor

Chalmers, Fysik, Kondenserad materie- och materialteori

Alessandro Landi

Universita degli Studi di Salerno

Andrea Peluso

Universita degli Studi di Salerno

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 14 3343-3351

Atomistisk design av fotoadsorberande material

Vetenskapsrådet (VR) (2019-03993), 2020-01-01 -- 2023-12-31.

Ämneskategorier

Oorganisk kemi

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1021/acs.jpclett.3c00191

PubMed

36994951

Mer information

Senast uppdaterat

2024-07-17