DENSITY FUNCTIONAL THEORY (DFT) AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT) STUDY AND EFFECT OF FLUORINE SUBSTITUTION INTO ORGANIC DYES IN SOLAR CELL PERFORMANCE

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MOUSAVI V.; HASHEMIANZADE M.; SALEHI ABAR P.

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Journal: Journal of Applied Research in Chemistry Year:2013 | Volume:7 | Issue:1 Page(s): 55-62

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Title

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. | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORY (DFT)Q2

TIME-DEPENDENT DENSITY FUNCTIONAL (TDDFT)Q2

DIAGRAM OF THE HOMO-LUMOQ2

ELECTRONIC ABSORPTION SPECTRUMQ2

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.

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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. SID. https://sid.ir/paper/180192/en

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)[Internet]. 2013;7(1):55-62. Available from: https://sid.ir/paper/180192/en

IEEE: Copy

V. MOUSAVI, M. HASHEMIANZADE, and P. SALEHI ABAR, “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), vol. 7, no. 1, pp. 55–62, 2013, [Online]. Available: https://sid.ir/paper/180192/en

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