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Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells
In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO(2) (101) systems, density of states (DOS) and absorption spectra using density functional...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693801/ https://www.ncbi.nlm.nih.gov/pubmed/35424241 http://dx.doi.org/10.1039/d0ra08815c |
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author | Lin, Chundan Liu, Yanbing Shao, Di Wang, Guochen Xu, Huiying Shao, Changjin Zhang, Wansong Yang, Zhenqing |
author_facet | Lin, Chundan Liu, Yanbing Shao, Di Wang, Guochen Xu, Huiying Shao, Changjin Zhang, Wansong Yang, Zhenqing |
author_sort | Lin, Chundan |
collection | PubMed |
description | In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO(2) (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8. The results of calculations reveal that ME101–ME106/TiO(2)(101) surfaces are more stable than WD8, double donor dyes have sufficient electron injection driving force and have very strong transfer electron ability. It is expected that the design of double donors can provide a new understanding and guidance for the investigation of high efficiency dye-sensitized devices. |
format | Online Article Text |
id | pubmed-8693801 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-86938012022-04-13 Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells Lin, Chundan Liu, Yanbing Shao, Di Wang, Guochen Xu, Huiying Shao, Changjin Zhang, Wansong Yang, Zhenqing RSC Adv Chemistry In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO(2) (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8. The results of calculations reveal that ME101–ME106/TiO(2)(101) surfaces are more stable than WD8, double donor dyes have sufficient electron injection driving force and have very strong transfer electron ability. It is expected that the design of double donors can provide a new understanding and guidance for the investigation of high efficiency dye-sensitized devices. The Royal Society of Chemistry 2021-01-13 /pmc/articles/PMC8693801/ /pubmed/35424241 http://dx.doi.org/10.1039/d0ra08815c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Lin, Chundan Liu, Yanbing Shao, Di Wang, Guochen Xu, Huiying Shao, Changjin Zhang, Wansong Yang, Zhenqing Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells |
title | Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells |
title_full | Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells |
title_fullStr | Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells |
title_full_unstemmed | Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells |
title_short | Density functional theory design of double donor dyes and electron transfer on dye/TiO(2)(101) composite systems for dye-sensitized solar cells |
title_sort | density functional theory design of double donor dyes and electron transfer on dye/tio(2)(101) composite systems for dye-sensitized solar cells |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693801/ https://www.ncbi.nlm.nih.gov/pubmed/35424241 http://dx.doi.org/10.1039/d0ra08815c |
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