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- W3023446178 abstract "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." @default.
- W3023446178 created "2020-05-13" @default.
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- W3023446178 date "2020-05-09" @default.
- W3023446178 modified "2023-10-01" @default.
- W3023446178 title "Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells" @default.
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- W3023446178 doi "https://doi.org/10.3390/nano10050914" @default.
- W3023446178 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7279488" @default.
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