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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...

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Autores principales: Lin, Chundan, Liu, Yanbing, Shao, Di, Wang, Guochen, Xu, Huiying, Shao, Changjin, Zhang, Wansong, Yang, Zhenqing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
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.
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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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