SIZE EFFECT ON OPTICAL SPECTRUM OF COUMARIN NANO MOLECULE DYES VIA TD-DFTB AND TURBO-TDDFT APPROACHES

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MASJEDI MONIREH; MOHAMMADI ZOHREH; ALAEI MOJTABA; ABDOLHOSSEINI SARSARI ISMAEIL; NIEHAUS THOMAS

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Journal: JOURNAL OF RESEARCH ON MANY BODY SYSTEMS Year:2017 | Volume:6 | Issue:12 Page(s): 15-31

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Title

SIZE EFFECT ON OPTICAL SPECTRUM OF COUMARIN NANO MOLECULE DYES VIA TD-DFTB AND TURBO-TDDFT APPROACHES

Author(s)

Keywords

DYE SENSITIZED SOLAR CELLQ1

TIMEQ1

DEPENDENT DENSITYQ1

FUNCTIONAL TIGHTQ1

BINDING METHODQ1

TIMEQ1

DEPENDENT DENSITYQ1

FUNCTIONAL METHODQ1

COUMARINQ1

Abstract

In the DYE SENSITIZED SOLAR CELL, the dye molecules play the role of light absorption that is a key role in performance of the solar cells. One of the features that affect the optical spectrum of dyes is size of the nano molecules. In this paper, the optical spectrum of nano molecules of COUMARIN families was calculated with different sizes by using the TIME-Dependent Density-Functional Tight-Binding and TIME-Dependent Density-Functional methods. In this calculation, the HOMO-LUMO gap increases as the size of the dyes decreases in accordance with the experiment. Our computations confirm the 2 order of speed of first method compared to the second method. Finally, TIME-Dependent Density-Functional Tight-Binding method proposed the S-cis Nkx-2311 with ZnO for the simulation of the DYE SENSITIZED SOLAR CELL.

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APA: Copy

MASJEDI, MONIREH, MOHAMMADI, ZOHREH, ALAEI, MOJTABA, ABDOLHOSSEINI SARSARI, ISMAEIL, & NIEHAUS, THOMAS. (2017). SIZE EFFECT ON OPTICAL SPECTRUM OF COUMARIN NANO MOLECULE DYES VIA TD-DFTB AND TURBO-TDDFT APPROACHES. JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, 6(12), 15-31. SID. https://sid.ir/paper/243730/en

Vancouver: Copy

MASJEDI MONIREH, MOHAMMADI ZOHREH, ALAEI MOJTABA, ABDOLHOSSEINI SARSARI ISMAEIL, NIEHAUS THOMAS. SIZE EFFECT ON OPTICAL SPECTRUM OF COUMARIN NANO MOLECULE DYES VIA TD-DFTB AND TURBO-TDDFT APPROACHES. JOURNAL OF RESEARCH ON MANY BODY SYSTEMS[Internet]. 2017;6(12):15-31. Available from: https://sid.ir/paper/243730/en

IEEE: Copy

MONIREH MASJEDI, ZOHREH MOHAMMADI, MOJTABA ALAEI, ISMAEIL ABDOLHOSSEINI SARSARI, and THOMAS NIEHAUS, “SIZE EFFECT ON OPTICAL SPECTRUM OF COUMARIN NANO MOLECULE DYES VIA TD-DFTB AND TURBO-TDDFT APPROACHES,” JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, vol. 6, no. 12, pp. 15–31, 2017, [Online]. Available: https://sid.ir/paper/243730/en

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