DOI: https://doi.org/10.14710/jksa.22.4.123-128

Studi Teoritis Penggunaan Derivasi Asam Siano sebagai Akseptor Elektron dalam Pelargonidin sebagai Senyawa Pewarna Sel Surya Sensitasi

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Jurusan Kimia, Fakultas Sains dan Teknologi, UIN Sunan Kalijaga, Indonesia

Received: 2 Oct 2018; Revised: 17 Jun 2019; Accepted: 20 Jun 2019; Published: 31 Jul 2019.
Open Access Copyright 2019 Jurnal Kimia Sains dan Aplikasi under http://creativecommons.org/licenses/by-sa/4.0.

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Abstract
The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out. Theoretical study was carried out with the purpose to determine the effect modification of the addition of cyanoacrylic benzothiadiazole, cyanoacrylate, cyanovinyl, and cyanocynamic as electron acceptors to the characteristics of pelargonidin as dye DSSC. The effect of modification is based on the parameters of bond length, spectra, molecular electron density, light harvesting efficiency (LHE), (VRP), and HOMO-LUMO energy. The molecular structure created using the Avogadro program, then optimized by DFT/TDDFT method using a base set 6.311G *. Based on the results of research on pelargonidin-benzothiadiazole cyanoacrylate is a better modification when compared with pelargonidin without modification or pelargonidin modified with other cyano acids. This modification is better modification based on parameters molecular electron density, HOMO-LUMO energy, (VRP), bond lengths, and spectra. Pelargonidin-benzothiadiazole cyanoacrylic electron density in LUMO conditions centred in benzothiadiazole cyanoacrylic, HOMO and LUMO energy of dye is -4.97856 eV & -2,56731 eV, VRP value 0.439, bond lengths 1.936 Å, and spectra at wavelength 393.14 nm & 377.09 nm. Based on the light harvesting efficiency (LHE), pelargonidin without modification is the best modification with an LHE value 0.820.
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Keywords: DSSC; Pelargonidin; HOMO-LUMO; DFT; TDDFT; VRP; LHE; Spectra; Bond Length; Electron Acceptor

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  2. Andery Lim, N. T. R. N. Kumara, Ai Ling Tan, Aminul Huq Mirza, R. L. N. Chandrakanthi, Mohammad Iskandar Petra, Lim Chee Ming, G. K. R. Senadeera, Piyasiri Ekanayake, Potential natural sensitizers extracted from the skin of Canarium odontophyllum fruits for dye-sensitized solar cells, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 138, (2015) 596-602 https://doi.org/10.1016/j.saa.2014.11.102
  3. Yongzhen Wu, Weihong Zhu, Organic sensitizers from D–π–A to D–A–π–A: effect of the internal electron-withdrawing units on molecular absorption, energy levels and photovoltaic performances, Chemical Society Reviews, 42, 5, (2013) 2039-2058 https://doi.org/10.1039/C2CS35346F
  4. Affandi, Kajian Teoritis Pengaruh Gugus Trifenilamin dan Asam Sianoasetat pada Pelargonidin sebagai Senyawa pewarna Sel Surya Tersensitasi (DSSC). Program Studi Kimia, UIN Sunan Kalijaga, Yogyakarta
  5. Yuanzuo Li, Chaofan Sun, Peng Song, Fengcai Ma, Yanhui Yang, Tuning the Electron-Transport and Electron-Accepting Abilities of Dyes through Introduction of Different π-Conjugated Bridges and Acceptors for Dye-Sensitized Solar Cells, ChemPhysChem, 18, 4, (2017) 366-383 https://doi.org/10.1002/cphc.201601101
  6. Peng Qin, Hongjun Zhu, Tomas Edvinsson, Gerrit Boschloo, Anders Hagfeldt, Licheng Sun, Design of an Organic Chromophore for P-Type Dye-Sensitized Solar Cells, Journal of the American Chemical Society, 130, 27, (2008) 8570-8571 http://doi.org/10.1021/ja8001474
  7. Kalpana Galappaththi, Piyasiri Ekanayake, Mohammad Iskandar Petra, Computational study of modification of cyanidin as high efficient organic sensitizer for dye sensitized solar cells, Scientia Bruneiana, 15, special issue, (2016) 153-161
  8. I. N. Obotowo, I. B. Obot, U. J. Ekpe, Organic sensitizers for dye-sensitized solar cell (DSSC): Properties from computation, progress and future perspectives, Journal of Molecular Structure, 1122, (2016) 80-87 https://doi.org/10.1016/j.molstruc.2016.05.080
  9. Jie Feng, Yang Jiao, Wei Ma, Md K. Nazeeruddin, Michael Grätzel, Sheng Meng, First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells, The Journal of Physical Chemistry C, 117, 8, (2013) 3772-3778 https://doi.org/10.1021/jp310504n
  10. Yavar T. Azar, Mahmoud Payami, Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study, Physical Chemistry Chemical Physics, 16, 20, (2014) 9499-9508 https://doi.org/10.1039/C4CP00598H
  11. J. B. Harborne, Spectral methods of characterizing anthocyanins, Biochemical Journal, 70, 1, (1958) 22 http://doi.org/10.1042/bj0700022
  12. Muhammad Imran Abdullah, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Faizan Nazar, Asif Mahmood, Quantum Chemical Designing of Efficient TC4-Based Sensitizers by Modification of Auxiliary Donor and π-Spacer, Bulletin of the Chemical Society of Japan, 86, 11, (2013) 1272-1281 https://doi.org/10.1246/bcsj.20130146
  13. Bong-Gi Kim, Kyeongwoon Chung, Jinsang Kim, Molecular Design Principle of All-organic Dyes for Dye-Sensitized Solar Cells, Chemistry – A European Journal, 19, 17, (2013) 5220-5230 https://doi.org/10.1002/chem.201204343
  14. Hardeli, Suwardani, Riky, Fernando T, Maulidis, Silvia Ridwan, Dye Sensitized Solar Cells (DSSC) Berbasis Nanopori TiO2 Menggunakan Antosianin dari Berbagai Sumber Alami, Semirata FMIPA Universitas Lampung, Bandar Lampung, (2013)
  15. Samaneh Bagheri Novir, Seyed Majid Hashemianzadeh, Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells, Computational and Theoretical Chemistry, 1102, (2017) 87-97
  16. Citra Deliana Dewi Sundari, Investigasi TD-DFT pada Struktur Elektronik dan Spektrum Absorbasi Komplesk cis-(Ru(H2dcbpy)2(SCN) dan cis (Ru(H2dcbiq)2(SCN2) Fasa Gas dan Fasa Larutan Etanol Untuk Aplikasi DSSC, Departemen Kimia, Institut Teknologi Bandung, Bandung

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