We constructed a database of 80 high performing non-fullerene electron acceptors and studied the common electronic and geometric properties in search of unifying design rules. We discovered that, without exception, all high performing materials are characterized by very low gap between LUMO and LUMO+1 orbitals, a feature that is consistent with microscopic models and seems to be true for all classes of compounds considered. We also confirmed that non-planarity of the acceptor is beneficial but not for all classes of acceptors. We suggested that by building similar databases and keeping it up to date it will be possible to identify statistically meaningful structure-property relations.

Kuzmich, A., Padula, D., Ma, H., Troisi, A. (2017). Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells. ENERGY & ENVIRONMENTAL SCIENCE, 10(2), 395-401 [10.1039/c6ee03654f].

Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells

Padula D.;
2017-01-01

Abstract

We constructed a database of 80 high performing non-fullerene electron acceptors and studied the common electronic and geometric properties in search of unifying design rules. We discovered that, without exception, all high performing materials are characterized by very low gap between LUMO and LUMO+1 orbitals, a feature that is consistent with microscopic models and seems to be true for all classes of compounds considered. We also confirmed that non-planarity of the acceptor is beneficial but not for all classes of acceptors. We suggested that by building similar databases and keeping it up to date it will be possible to identify statistically meaningful structure-property relations.
2017
Kuzmich, A., Padula, D., Ma, H., Troisi, A. (2017). Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells. ENERGY & ENVIRONMENTAL SCIENCE, 10(2), 395-401 [10.1039/c6ee03654f].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/1111504
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo