| Autor: |
Cornelio Delesma, Carlos Amador-Bedolla, Miguel Robles, Jesús Muñiz |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
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| Zdroj: |
Data in Brief, Vol 35, Iss , Pp 106952- (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2352-3409 |
| DOI: |
10.1016/j.dib.2021.106952 |
| Popis: |
This work presents data coming from electronic structure calculations at the Density Functional Theory level, performed in a series of organic photovoltaic materials. The data represents the Cartesian coordinates of such molecular systems at the lowest energy geometry and at the first excited state. Data evidencing the nature of the photo-isomerization in the OPV systems was also obtained. Additionally, the highest probabilities of the molecular electronic transitions giving rise to the absorption spectra observed in excited state were also computed. These data may aid to estimate photovoltaic parameters, and to tailor materials intended to be implemented in solar cell devices. They may also be used as input to design a training set for machine learning analysis and artificial intelligence. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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