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Article Dans Une Revue Journal of Physical Chemistry C Année : 2023

Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?

Résumé

The quality of amorphous molecular morphologies obtained with a recently introduced coarse-grained model, representing molecules in terms of connected anisotropic beads (Phys. Chem. Chem. Phys. 2019, 21, 26195), is benchmarked against reference atomistic data. Typical smallmolecule organic semiconductors in their pristine and doped forms are chosen as a challenging and technologically relevant case study for our comparison, which includes both structural features and the resulting electronic properties, such as charge carrier energy levels, energetic disorder, and intermolecular charge transfer couplings. Our analysis shows that our accurate coarse-grained model leads to molecular glasses that are very similar to native atomistic samples, with the discrepancy being further reduced upon back-mapping. The electronic properties computed for back-mapped morphologies are almost indistinguishable from the atomistic reference, especially for multibranched poly(hetero)cyclic hydrocarbons usually employed as organic semiconductors. This study provides a proof of principle for highly accurate large-scale simulations of complex molecular systems at a reduced computational cost.
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Dates et versions

hal-04290947 , version 1 (17-11-2023)

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Otello Maria Roscioni, Matteo Ricci, Claudio Zannoni, Gabriele d'Avino. Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?. Journal of Physical Chemistry C, 2023, 127 (19), pp.9225-9235. ⟨10.1021/acs.jpcc.2c08862⟩. ⟨hal-04290947⟩
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