QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS

QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS

ABSTRACT In this research article, we have designed triphenylamine (TPA) dyes with D-A-π-A structure and their electro-optical and charge injection properties have been calculated. The computational techniques are used to study the effect of additional acceptor in π-conjugated syst...

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Autor principal: Janjua,Muhammad Ramzan Saeed Ashraf
Lenguaje:English
Publicado: Sociedad Chilena de Química 2018
Materias:
Triphenylamine dyes
DFT
Dye sensitized solar cells
Additional acceptor
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103850
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spelling oai:scielo:S0717-970720180001038502018-05-11QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONSJanjua,Muhammad Ramzan Saeed Ashraf Triphenylamine dyes DFT Dye sensitized solar cells Additional acceptor ABSTRACT In this research article, we have designed triphenylamine (TPA) dyes with D-A-π-A structure and their electro-optical and charge injection properties have been calculated. The computational techniques are used to study the effect of additional acceptor in π-conjugated systems on absorption spectra and electron injection of the dyes. All the dyes have shown absorbance in visible region. The effect of additional acceptor on the performance of sensitizers in dye sensitized solar cells has also been determined. In theoretical examination electron injection efficiency (Фinject) and light harvesting efficiency (LHE) have been calculated. The results indicate that the combination and selection of appropriate conjugated bridge in dye sensitizer is an important way to design efficient dyes.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.1 20182018-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103850en10.4067/s0717-97072018000103850
institution Scielo Chile
collection Scielo Chile
language English
topic Triphenylamine dyes
DFT
Dye sensitized solar cells
Additional acceptor
spellingShingle Triphenylamine dyes
DFT
Dye sensitized solar cells
Additional acceptor
Janjua,Muhammad Ramzan Saeed Ashraf
QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
description ABSTRACT In this research article, we have designed triphenylamine (TPA) dyes with D-A-π-A structure and their electro-optical and charge injection properties have been calculated. The computational techniques are used to study the effect of additional acceptor in π-conjugated systems on absorption spectra and electron injection of the dyes. All the dyes have shown absorbance in visible region. The effect of additional acceptor on the performance of sensitizers in dye sensitized solar cells has also been determined. In theoretical examination electron injection efficiency (Фinject) and light harvesting efficiency (LHE) have been calculated. The results indicate that the combination and selection of appropriate conjugated bridge in dye sensitizer is an important way to design efficient dyes.
author Janjua,Muhammad Ramzan Saeed Ashraf
author_facet Janjua,Muhammad Ramzan Saeed Ashraf
author_sort Janjua,Muhammad Ramzan Saeed Ashraf
title QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
title_short QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
title_full QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
title_fullStr QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
title_full_unstemmed QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-Α CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
title_sort quantum chemical designing of triphenylamine dyes with d-a-Π-Α configuration for dye sensitized solar cells: molecular engineering through first-principles calculations
publisher Sociedad Chilena de Química
publishDate 2018
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103850
work_keys_str_mv AT janjuamuhammadramzansaeedashraf quantumchemicaldesigningoftriphenylaminedyeswithda928913configurationfordyesensitizedsolarcellsmolecularengineeringthroughfirstprinciplescalculations
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