Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells
DC Field | Value | Language |
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dc.contributor.author | Rashid, Md Al Mamunur | - |
dc.contributor.author | Hayati, Dini | - |
dc.contributor.author | Kwak, Kyungwon | - |
dc.contributor.author | Hong, Jongin | - |
dc.date.accessioned | 2021-08-31T01:43:11Z | - |
dc.date.available | 2021-08-31T01:43:11Z | - |
dc.date.created | 2021-06-18 | - |
dc.date.issued | 2020-05 | - |
dc.identifier.issn | 2079-4991 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/56221 | - |
dc.description.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. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | MDPI | - |
dc.subject | FREE ORGANIC-DYES | - |
dc.subject | ELECTRON INJECTION | - |
dc.subject | TD-DFT | - |
dc.subject | TIO2 | - |
dc.subject | SIMULATIONS | - |
dc.subject | ABSORPTION | - |
dc.subject | EFFICIENCY | - |
dc.subject | SPECTRUM | - |
dc.subject | SPACER | - |
dc.title | Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Kwak, Kyungwon | - |
dc.identifier.doi | 10.3390/nano10050914 | - |
dc.identifier.scopusid | 2-s2.0-85084508056 | - |
dc.identifier.wosid | 000540781800097 | - |
dc.identifier.bibliographicCitation | NANOMATERIALS, v.10, no.5 | - |
dc.relation.isPartOf | NANOMATERIALS | - |
dc.citation.title | NANOMATERIALS | - |
dc.citation.volume | 10 | - |
dc.citation.number | 5 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.subject.keywordPlus | FREE ORGANIC-DYES | - |
dc.subject.keywordPlus | ELECTRON INJECTION | - |
dc.subject.keywordPlus | TD-DFT | - |
dc.subject.keywordPlus | TIO2 | - |
dc.subject.keywordPlus | SIMULATIONS | - |
dc.subject.keywordPlus | ABSORPTION | - |
dc.subject.keywordPlus | EFFICIENCY | - |
dc.subject.keywordPlus | SPECTRUM | - |
dc.subject.keywordPlus | SPACER | - |
dc.subject.keywordAuthor | dye-sensitized solar cells | - |
dc.subject.keywordAuthor | azobenzene | - |
dc.subject.keywordAuthor | density functional theory | - |
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