Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells
| Autor: | Md Al Mamunur Rashid, Dini Hayati, Kyungwon Kwak, Jongin Hong |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Nanomaterials, Vol 10, Iss 5, p 914 (2020) |
| Druh dokumentu: | article |
| ISSN: | 10050914 2079-4991 |
| DOI: | 10.3390/nano10050914 |
| Popis: | Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (Jsc) and open circuit voltage (Voc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO2)9 anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs. |
| Databáze: | Directory of Open Access Journals |
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