CONCEPTUAL DENSITY FUNCTIONAL THEORY [DFT] STUDY OF SOME ORGANIC DYES FOR THEIR USE AS SENSITIZERS IN MOLECULAR PHOTOVOLTAICS
DOI:
https://doi.org/10.4314/jfas.v12i1S.17Keywords:
: DFT, Dyes, Photovoltaiic sollar celles, Reactivity indicesAbstract
Solar energy can be converted to electricity by photovoltaic and photo electrochemical cells, Dye-sensitized solar cell [DSSC] has been considered as a promising next generation solar cells. In this work, we used theoretical methods to studies the properties of some metal free organic dayes our aim was to make a correlation between some new Density Functional theory derived indexes and the efficiency of the organic dyes used as sensitizers in solar cells. The Density Functional Theory (DFT) calculations were done using the B3lyp hybrid functional level of theory and the 6–31G(d,p) basis set. This level of calculation was used to find the optimized molecular structure, the molecular orbitals energies, and the global properties, derived from Conceptual DFT our results show a good correlation between the DFT derived indices and the experimental efficiencies.
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References
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[11] (a) Liang M, Xu W, Cai F, Chen P, Peng B, Chen J, et al. New triphenylaminebased organic dyes for efficient dye-sensitized solar cells. J Phys Chem C 2007;111:4465e72;
(b) Ning Z, Zhang Q, Wu W, Pei H, Liu B, Tian H. Starburst triarylamine based dyes for efficient dye-sensitized solar cells. J Org Chem 2008;73:3791e7.
[12] Chen YS, Li C, Zeng ZH, Wang WB, Wang XS, Zhang BW. Efficient electron injection due to a special adsorbing group’s combination of carboxyl andhydroxyl: dye-sensitized solar cells based on new hemicyanine dyes. J MaterChem 2005;15:1654e61.
[13] Tan S, Zhai J, Fang H, Jiu T, Ge J, Li Y, et al. Novel carboxylated ligothiophenes as sensitizers in photoelectric conversion systems. Chem e Eur J 2005;11:6272e6.
[14] (a) Edvinsson T, Li C, Pschirer N, Schöneboom J, Eickmeyer F, Sens R, et al. Intramolecular charge-transfer tuning of perylenes: spectroscopic featuresand performance in dye-sensitized solar cells. J Phys Chem C 2007;111:15137e40;
(b) Li C, Yum JH, Moon SJ, Herrmann A, Eickemeyer F, Pschirer NG, et al. Animproved perylene sensitizer for solar cell applications. ChemSusChem 2008; 1:615e8.
[15] (a) Eu S, Hayashi S, Umeyama T, Matano Y, Araki Y, Imahori H. Quinoxalinefused porphyrins for dye-sensitized solar cells. J Phys Chem C 2008;112:4396e405;
(b) Lee C-W, Lu H-P, Reddy NM, Lee H-W, Diau EW-G, Yeh C-Y. Electronically coupled porphyrin-arene dyads for dye-sensitized solar cells. Dyes Pigm2011;91:317e23.
[16] Tang J, Hua J, Wu W, Li J, Jin Z, Long Y, et al. Energy Environ Sci 2010;3: 1736e45.
[17] Zhu W, Wu Y, Wang S, Li W, Li X, Chen J, et al. Adv Funct Mater 2011;21:756e63.
[18] Ning Z, Zhang Q, Pei H, Luan J, Lu C, Cui Y, et al. J Phys Chem C 2009;113:10307e13.
[19] (a) Ito S, Zakeeruddin SM, Humphry-Baker R, Liska P, Charvet R, Comte P, et al.High-efficiency organic-dye-sensitized solar cells controlled by nanocrystalline-TiO2 electrode thickness.Adv Mater 2006;18:1202e5;
(b) Zhang G, Bala H, Cheng Y, Shi D, Lv X, Yu Q, et al. High efficiency and stable dye-sensitized solar cells with an organic chromophore featuring a binary pconjugated spacer. Chem Commun; 2009:2198e200.
[20] (a) Kitamura T, Ikeda M, Shigaki K, Inoue T, Anderson NA, Ai X, et al. Phenylconjugated oligoene sensitizers TiO2 solar cells. Chem Mater 2004;16:1806e12;
(h) Lin JT, Chen P-C, Yen Y-S, Hsu Y-C, Chou H-H, Yeh M-CP. Organic dyes containing furan moiety for high-performance dye-sensitized solar cells. Org Lett 2009;11:97e100;
(i) Zhang F, Luo Y-H, Song J-S, Cuo X-Z, Liu W-L, Ma C-P, et al. Triphenylaminebased dyes for dye-sensitized solar cells. Dyes Pigm 2009;81:224e30 (j).
[21] Amaresh Mishra, Markus K. R. Fischer, and Peter B_uerle*, Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules,Angew. Chem. Int. Ed. 2009, 48, 2474 – 2499
[2] Ravi Kumar Kanaparthi, Jaipal Kandhadi, Lingamallu Giribabu ,Metal-free organic dyes for dye-sensitized solar cells: recent advances, Tetrahedron 68 (2012) 8383e839.
[3] perlin J, from earth to space : the story of solar electricity;rourledge: cambridge, 1999.
[4] Norasikin A.Ludina "Review on the development of natural dye photosensitizer for dye-sensitized solar cells" Renewable and Sustainable Energy Reviews 2014, V31 386-396
[5] Regan B, Grätzel M. A low-cost high-efficiency solar cell based on dyesensitized colloidal TiO2 film. Nature 1991;353:737e9
[6] Nazeeruddin MK, Kay A, Rodicio L, Humpbry-Baker R, Miiller E, Liska P, et al.Conversion of light to electricity by cis-X2bis (2,20-bipyridyl-4,40-dicarboxylate) ruthenium(II) charge-transfer sensitizers (X ¼ Cl_ Br_ I_ CN_ and SCN_)on nanocrystalline titanium dioxide electrodes. J Am Chem Soc 1993;115:6382e90.
[7] Nazeeruddin MK, Zakeeruddin SM, Humphry-Baker R, Jirousek M, Liska P,Vlachopoulos N, et al. Acidebase equilibria of (2,20-bipyridyl-4,40-dicarboxylicacid) ruthenium(II) complexes and the effect of protonationon charge-transfersensitization of nanocrystalline titania. Inorg Chem 1999;38(26):6298e305.
[8] Xiaobing Cheng, Siyuan Sun, Mao Liang*, Yongbo Shi, Zhe Sun, Song Xue*, Organic dyes incorporating the cyclopentadithiophene moiety for efficient dye-sensitized solar cells , Dyes and Pigments 92 (2012) 1292e1299
[9] (a) Hara K, Sayama K, Ohga Y, Shinpo A, Suga S, Arakawa H. A coumarinderivative dye sensitized nanocrystalline TiO2 solar cell having a high solarenergy conversion efficiency up to 5.6%. Chem Commun; 2001:569e70;
(b) Hara K, Kurashige M, Dan-oh Y, Kasada C, Shinpo A, Suga S, et al. Design of new coumarin dyes having thiophene moieties for highly efficient organicdye-sensitized solar cells. New J Chem 2003;27:783e5;
(c) Wang ZS, Cui Y, Hara K, Dan-oh Y, Kasada C, Shinpo A. A high-light-harvesting-efficiency coumarin dye for stable dye-sensitized solar cells. Adv Mater 2007;19:1138e41.
[10] (a) Horiuchi T, Miura H, Uchida S. Highly efficient metal-free organic dyes for dye-sensitized solar cells. J Photochem Photobiol A 2004;164:29e32;
(b) Ito S, Miura H, Uchida S, Takata M, Sumioka K, Liska P, et al. Highconversion-efficiency organic dye-sensitized solar cells with a novel indoline dye. Chem Commun; 2008:5194e6;
(c) Matsui M, Ito A, Kotani M, Kubota Y, Funabiki K, Jin J, et al. The use of indoline dyes in a zinc oxide dye-sensitized solar cell. Dyes and Pigment 2009;80:233e8.
[11] (a) Liang M, Xu W, Cai F, Chen P, Peng B, Chen J, et al. New triphenylaminebased organic dyes for efficient dye-sensitized solar cells. J Phys Chem C 2007;111:4465e72;
(b) Ning Z, Zhang Q, Wu W, Pei H, Liu B, Tian H. Starburst triarylamine based dyes for efficient dye-sensitized solar cells. J Org Chem 2008;73:3791e7.
[12] Chen YS, Li C, Zeng ZH, Wang WB, Wang XS, Zhang BW. Efficient electron injection due to a special adsorbing group’s combination of carboxyl andhydroxyl: dye-sensitized solar cells based on new hemicyanine dyes. J MaterChem 2005;15:1654e61.
[13] Tan S, Zhai J, Fang H, Jiu T, Ge J, Li Y, et al. Novel carboxylated ligothiophenes as sensitizers in photoelectric conversion systems. Chem e Eur J 2005;11:6272e6.
[14] (a) Edvinsson T, Li C, Pschirer N, Schöneboom J, Eickmeyer F, Sens R, et al. Intramolecular charge-transfer tuning of perylenes: spectroscopic featuresand performance in dye-sensitized solar cells. J Phys Chem C 2007;111:15137e40;
(b) Li C, Yum JH, Moon SJ, Herrmann A, Eickemeyer F, Pschirer NG, et al. Animproved perylene sensitizer for solar cell applications. ChemSusChem 2008; 1:615e8.
[15] (a) Eu S, Hayashi S, Umeyama T, Matano Y, Araki Y, Imahori H. Quinoxalinefused porphyrins for dye-sensitized solar cells. J Phys Chem C 2008;112:4396e405;
(b) Lee C-W, Lu H-P, Reddy NM, Lee H-W, Diau EW-G, Yeh C-Y. Electronically coupled porphyrin-arene dyads for dye-sensitized solar cells. Dyes Pigm2011;91:317e23.
[16] Tang J, Hua J, Wu W, Li J, Jin Z, Long Y, et al. Energy Environ Sci 2010;3: 1736e45.
[17] Zhu W, Wu Y, Wang S, Li W, Li X, Chen J, et al. Adv Funct Mater 2011;21:756e63.
[18] Ning Z, Zhang Q, Pei H, Luan J, Lu C, Cui Y, et al. J Phys Chem C 2009;113:10307e13.
[19] (a) Ito S, Zakeeruddin SM, Humphry-Baker R, Liska P, Charvet R, Comte P, et al.High-efficiency organic-dye-sensitized solar cells controlled by nanocrystalline-TiO2 electrode thickness.Adv Mater 2006;18:1202e5;
(b) Zhang G, Bala H, Cheng Y, Shi D, Lv X, Yu Q, et al. High efficiency and stable dye-sensitized solar cells with an organic chromophore featuring a binary pconjugated spacer. Chem Commun; 2009:2198e200.
[20] (a) Kitamura T, Ikeda M, Shigaki K, Inoue T, Anderson NA, Ai X, et al. Phenylconjugated oligoene sensitizers TiO2 solar cells. Chem Mater 2004;16:1806e12;
(h) Lin JT, Chen P-C, Yen Y-S, Hsu Y-C, Chou H-H, Yeh M-CP. Organic dyes containing furan moiety for high-performance dye-sensitized solar cells. Org Lett 2009;11:97e100;
(i) Zhang F, Luo Y-H, Song J-S, Cuo X-Z, Liu W-L, Ma C-P, et al. Triphenylaminebased dyes for dye-sensitized solar cells. Dyes Pigm 2009;81:224e30 (j).
[21] Amaresh Mishra, Markus K. R. Fischer, and Peter B_uerle*, Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules,Angew. Chem. Int. Ed. 2009, 48, 2474 – 2499
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Published
2019-12-29
How to Cite
KHERBOUCHE, D.; GHOMRI, A. CONCEPTUAL DENSITY FUNCTIONAL THEORY [DFT] STUDY OF SOME ORGANIC DYES FOR THEIR USE AS SENSITIZERS IN MOLECULAR PHOTOVOLTAICS. Journal of Fundamental and Applied Sciences, [S. l.], v. 12, n. 1S, p. 245–254, 2019. DOI: 10.4314/jfas.v12i1S.17. Disponível em: https://jfas.info/index.php/JFAS/article/view/677. Acesso em: 30 jan. 2025.
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