Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells
- Authors
- Rashid, Md Al Mamunur; Hayati, Dini; Kwak, Kyungwon; Hong, Jongin
- Issue Date
- 5월-2020
- Publisher
- MDPI
- Keywords
- dye-sensitized solar cells; azobenzene; density functional theory
- Citation
- NANOMATERIALS, v.10, no.5
- Indexed
- SCIE
SCOPUS
- Journal Title
- NANOMATERIALS
- Volume
- 10
- Number
- 5
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/56221
- DOI
- 10.3390/nano10050914
- ISSN
- 2079-4991
- Abstract
- Two donor-pi-spacer-acceptor (D-pi-A) organic dyes were designed as photochromic dyes with the same pi-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 (J(sc)) and open circuit voltage (V-oc) 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.
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