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Paper Information

Journal:   JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC)   SPRING 2013 , Volume 7 , Number 1; Page(s) 55 To 62.
 
Paper: 

Density Functional Theory (Dft) And Time-Dependent Density Functional Theory (Tddft) Study And Effect Of Fluorine Substitution Into Organic Dyes In Solar Cell Performance

 
 
Author(s):  Mousavi V.*, Hashemianzade M., Salehi Abar P.
 
* DEPARTMENT OF CHEMISTRY, IRAN UNIVERSITY OF SCIENCE AND TECHNOLOGY, TEHRAN, IRAN
 
Abstract: 
In this work, topics such as the geometry, structure electronic configuration, and electronic absorption spectrum in order to investigate the effect of the fluorine substitution into organic dyes (H-P, F-P, FF-P), has been studied by the computation method of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). In this regard, the calculated bond length and the angle between nitrogen atoms in aniline and the carbon atom in carboxylic acid, indicating that the efficiency of conversion of light into the current in F-P dye is greater than FF-P and H-P which this statement is consistent with the experimental results. On the other hand, electronic absorption spectroscopy and HOMO and LUMO diagrams, verify experimental parameters.
 
Keyword(s): DENSITY FUNCTIONAL THEORY (DFT), TIME-DEPENDENT DENSITY FUNCTIONAL (TDDFT), DIAGRAM OF THE HOMO-LUMO, ELECTRONIC ABSORPTION SPECTRUM
 
 
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APA: Copy

MOUSAVI, V., & HASHEMIANZADE, M., & SALEHI ABAR, P. (2013). DENSITY FUNCTIONAL THEORY (DFT) AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT) STUDY AND EFFECT OF FLUORINE SUBSTITUTION INTO ORGANIC DYES IN SOLAR CELL PERFORMANCE. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC), 7(1), 55-62. https://www.sid.ir/en/journal/ViewPaper.aspx?id=352069



Vancouver: Copy

MOUSAVI V., HASHEMIANZADE M., SALEHI ABAR P.. DENSITY FUNCTIONAL THEORY (DFT) AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT) STUDY AND EFFECT OF FLUORINE SUBSTITUTION INTO ORGANIC DYES IN SOLAR CELL PERFORMANCE. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC). 2013 [cited 2022January20];7(1):55-62. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=352069



IEEE: Copy

MOUSAVI, V., HASHEMIANZADE, M., SALEHI ABAR, P., 2013. DENSITY FUNCTIONAL THEORY (DFT) AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT) STUDY AND EFFECT OF FLUORINE SUBSTITUTION INTO ORGANIC DYES IN SOLAR CELL PERFORMANCE. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC), [online] 7(1), pp.55-62. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=352069.



 
 
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