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Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jan 15;171:112-125. doi: 10.1016/j.saa.2016.07.024. Epub 2016 Jul 15.

A combined spectroscopic and TDDFT study of natural dyes extracted from fruit peels of Citrus reticulata and Musa acuminata for dye-sensitized solar cells.

Author information

1
Advanced Functional Materials Laboratory, Department of Engineering Physics, Fakultas Teknologi Industri, Institut Teknologi Bandung, Bandung 40132, Indonesia; Computational Materials Design and Quantum Engineering Laboratory, Department of Engineering Physics, Fakultas Teknologi Industri, Institut Teknologi Bandung, Bandung 40132, Indonesia; Science Laboratory, Department of Science Education, Fakultas Pendidikan Matematika dan Ilmu Pengetahuan Alam, Universitas Pendidikan Indonesia, Bandung 40154, Indonesia.
2
Computational Materials Design and Quantum Engineering Laboratory, Department of Engineering Physics, Fakultas Teknologi Industri, Institut Teknologi Bandung, Bandung 40132, Indonesia.
3
Advanced Functional Materials Laboratory, Department of Engineering Physics, Fakultas Teknologi Industri, Institut Teknologi Bandung, Bandung 40132, Indonesia; Research Center for Nanosciences and Nanotechnology (NRCN), Institut Teknologi Bandung, Bandung 40132, Indonesia. Electronic address: brian@tf.itb.ac.id.
4
Advanced Functional Materials Laboratory, Department of Engineering Physics, Fakultas Teknologi Industri, Institut Teknologi Bandung, Bandung 40132, Indonesia.
5
Computational Materials Design and Quantum Engineering Laboratory, Department of Engineering Physics, Fakultas Teknologi Industri, Institut Teknologi Bandung, Bandung 40132, Indonesia; Research Center for Nanosciences and Nanotechnology (NRCN), Institut Teknologi Bandung, Bandung 40132, Indonesia.

Abstract

This study reports the novel spectroscopic investigations and enhanced the electron transfers of Citrus reticulata and Musa acuminata fruit peels as the photosensitizers for the dye-sensitized solar cells. The calculated TD-DFT-UB3LYP/6-31+G(d,p)-IEFPCM(UAKS), experiment spectra of ultra-violet-visible spectroscopy, and Fourier transform infrared spectroscopy studies indicate the main flavonoid (hesperidin and gallocatechin) structures of the dye extracts. The optimized flavonoid structures are calculated using Density functional theory (DFT) at 6-31+G(d,p) level. The rutinosyl group of the hesperidin pigment (Citrus reticulata) will be further investigated compared to the gallocatechin (Musa acuminata) pigment. The acidity of the dye extract is treated by adding 2% acetic acid. The energy levels of the HOMO-LUMO dyes are measured by a combined Tauc plot and cyclic voltammetry contrasted with the DFT data. The electrochemical impedance spectroscopy will be performed to model the dye electron transfer. As for the rutinosyl group presence and the acidic treatment, the acidified Citrus reticulata cell under continuous light exposure of 100mW·cm-2 yields a short-circuit current density (Jsc) of 3.23mA/cm2, a photovoltage (Voc) of 0.48V, and a fill factor of 0.45 corresponding to an energy conversion efficiency (η) of 0.71% because the shifting down HOMO-LUMO edges and the broadening dye's absorbance evaluated by a combined spectroscopic and TD-DFT method. The result also leads to the longest diffusion length of 32.2μm, the fastest electron transit of 0.22ms, and the longest electron lifetime of 4.29ms.

KEYWORDS:

Citrus reticulata; Density functional theory; Dye-sensitized solar cells; Musa acuminata; Natural dye

PMID:
27497289
DOI:
10.1016/j.saa.2016.07.024
[Indexed for MEDLINE]

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