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 (...
Autores principales: | , , , , , , , , |
---|---|
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 |