Oxidation free energies of some organic dyes, prototypical for applications in optoelectronic devices, have been computed at the DFT level by using different functionals. A careful comparison with the experimental data shows that standard hybrid functionals are capable of accurate predictions only for short donor–acceptor systems or dyes close to the cyanine limit, whereas high-exchange meta functionals such as M05-2X and M06-2X provide better results for long donor–acceptor push–pull dyes. By properly choosing the functional, the oxidation potential can be predicted with an accuracy of about 50 mV.

DFT predictions of the oxidation potential of organic dyes for opto-electronic devices

CAPOBIANCO, AMEDEO
;
VELARDO, AMALIA;PELUSO, Andrea
2015

Abstract

Oxidation free energies of some organic dyes, prototypical for applications in optoelectronic devices, have been computed at the DFT level by using different functionals. A careful comparison with the experimental data shows that standard hybrid functionals are capable of accurate predictions only for short donor–acceptor systems or dyes close to the cyanine limit, whereas high-exchange meta functionals such as M05-2X and M06-2X provide better results for long donor–acceptor push–pull dyes. By properly choosing the functional, the oxidation potential can be predicted with an accuracy of about 50 mV.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/4650708
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