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Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells
| Content Provider | MDPI |
|---|---|
| Author | Rashid, Al Mamunur Hayati, Dini Kwak, Kyungwon Hong, Jongin |
| Copyright Year | 2020 |
| Description | 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. |
| Starting Page | 914 |
| e-ISSN | 20794991 |
| DOI | 10.3390/nano10050914 |
| Journal | Nanomaterials |
| Issue Number | 5 |
| Volume Number | 10 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2020-05-09 |
| Access Restriction | Open |
| Subject Keyword | Nanomaterials Atomic, Molecular and Chemical Physics Dye-sensitized Solar Cells Azobenzene Density Functional Theory |
| Content Type | Text |
| Resource Type | Article |
