Cargando…

The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers

Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (...

Descripción completa

Detalles Bibliográficos
Autores principales: Li, Xing-Yu, Zhang, Cai-Rong, Wu, You-Zhi, Zhang, Hai-Min, Wang, Wei, Yuan, Li-Hua, Yang, Hua, Liu, Zi-Jiang, Chen, Hong-Shan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4661915/
https://www.ncbi.nlm.nih.gov/pubmed/26610469
http://dx.doi.org/10.3390/ijms161126057
_version_ 1782403074893021184
author Li, Xing-Yu
Zhang, Cai-Rong
Wu, You-Zhi
Zhang, Hai-Min
Wang, Wei
Yuan, Li-Hua
Yang, Hua
Liu, Zi-Jiang
Chen, Hong-Shan
author_facet Li, Xing-Yu
Zhang, Cai-Rong
Wu, You-Zhi
Zhang, Hai-Min
Wang, Wei
Yuan, Li-Hua
Yang, Hua
Liu, Zi-Jiang
Chen, Hong-Shan
author_sort Li, Xing-Yu
collection PubMed
description Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the porphyrin-free-base units in the π conjugation of DTBC in order to study the effect of porphyrin-free-base in the modification of electronic structures and related properties. The calculated results indicate that, the extension of the conjugate bridge with the porphyrin-free-base unit results in elevation of the highest occupied molecular orbital (HOMO) energies, decrease of the lowest unoccupied molecular orbital (LUMO) energies, reduction of the HOMO-LUMO gap, red-shift of the absorption bands, and enhancement of the absorbance. The free energy changes demonstrate that introducing more porphyrin-free-base units in the conjugate bridge induces a faster rate of electron injection. The transition properties and molecular orbital characters suggest that the different transition properties might lead to a different electron injection mechanism. In terms of electronic structure, absorption spectra, light harvesting capability, and free energy changes, the designed DTBC-TP is a promising candidate dye sensitizer for DSSCs.
format Online
Article
Text
id pubmed-4661915
institution National Center for Biotechnology Information
language English
publishDate 2015
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-46619152015-12-10 The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers Li, Xing-Yu Zhang, Cai-Rong Wu, You-Zhi Zhang, Hai-Min Wang, Wei Yuan, Li-Hua Yang, Hua Liu, Zi-Jiang Chen, Hong-Shan Int J Mol Sci Article Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the porphyrin-free-base units in the π conjugation of DTBC in order to study the effect of porphyrin-free-base in the modification of electronic structures and related properties. The calculated results indicate that, the extension of the conjugate bridge with the porphyrin-free-base unit results in elevation of the highest occupied molecular orbital (HOMO) energies, decrease of the lowest unoccupied molecular orbital (LUMO) energies, reduction of the HOMO-LUMO gap, red-shift of the absorption bands, and enhancement of the absorbance. The free energy changes demonstrate that introducing more porphyrin-free-base units in the conjugate bridge induces a faster rate of electron injection. The transition properties and molecular orbital characters suggest that the different transition properties might lead to a different electron injection mechanism. In terms of electronic structure, absorption spectra, light harvesting capability, and free energy changes, the designed DTBC-TP is a promising candidate dye sensitizer for DSSCs. MDPI 2015-11-19 /pmc/articles/PMC4661915/ /pubmed/26610469 http://dx.doi.org/10.3390/ijms161126057 Text en © 2015 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Li, Xing-Yu
Zhang, Cai-Rong
Wu, You-Zhi
Zhang, Hai-Min
Wang, Wei
Yuan, Li-Hua
Yang, Hua
Liu, Zi-Jiang
Chen, Hong-Shan
The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
title The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
title_full The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
title_fullStr The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
title_full_unstemmed The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
title_short The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers
title_sort role of porphyrin-free-base in the electronic structures and related properties of n-fused carbazole-zinc porphyrin dye sensitizers
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4661915/
https://www.ncbi.nlm.nih.gov/pubmed/26610469
http://dx.doi.org/10.3390/ijms161126057
work_keys_str_mv AT lixingyu theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT zhangcairong theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT wuyouzhi theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT zhanghaimin theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT wangwei theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT yuanlihua theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT yanghua theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT liuzijiang theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT chenhongshan theroleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT lixingyu roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT zhangcairong roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT wuyouzhi roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT zhanghaimin roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT wangwei roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT yuanlihua roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT yanghua roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT liuzijiang roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers
AT chenhongshan roleofporphyrinfreebaseintheelectronicstructuresandrelatedpropertiesofnfusedcarbazolezincporphyrindyesensitizers