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EnglishOxidation 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.
| Titolo: | DFT predictions of the oxidation potential of organic dyes for opto-electronic devices |
| Autori: | |
| Data di pubblicazione: | 2015 |
| Rivista: | |
| 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. |
| Handle: | http://hdl.handle.net/11386/4650708 |
| Appare nelle tipologie: | 1.1.1 Articolo su rivista con DOI |
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