Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations | European Journal of Chemistry

Default Image

PDF

Published: Jun 30, 2011

DOI: https://doi.org/10.5155/eurjchem.2.2.206-213.269

Keywords:

Dye Sensitizer, Density Functional Theory, Electronic Structure, NBO Analysis, Absorption Spectrum, n → π* Transitions

Section

Research Article

Issue

Vol. 2 No. 2 (2011): June 2011

Dates

Received 2010-09-02
Accepted 2010-12-08
Published 2011-06-30

Ponnusamy Munusamy Anbarasan

eMail

Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India

Palanivel Senthil Kumar

eMail

Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India

Kolandan Vasudevan

eMail

Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India

Raji Govindan

eMail

Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India

Annamalai Prakasam

eMail

Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India

Munusamy Geetha

eMail

Department of Physics, Periyar University, Salem-636 011, Tamilnadu, India

Abstract

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 4-(phenylthio)phthalonitrile were studied based on Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-Visible (UV-Vis) spectrum was investigated by using a hybrid method which combines CIS-DFT (B3LYP). The absorption bands are assigned to n→π* transitions. The results were showed 4-(phenylthio) phthalonitrile used in Dye Sensitized Solar Cells (DSSC) give a good conversion efficiency. 2_2_206_213_800

2_2_206_213_800

This Abstract was viewed 2273 times |

Article PDF downloaded 756 times

How to Cite

(1)

Anbarasan, P. M.; Kumar, P. S.; Vasudevan, K.; Govindan, R.; Prakasam, A.; Geetha, M. Geometrical, Electronic Structure, Nonlinear Optical and Spectroscopic Investigations of 4-(phenylthio)phthalonitrile Dye Sensitizer for Solar Cells Using Quantum Chemical Calculations. Eur. J. Chem. 2011, 2, 206-213.

Share

Links for Article

Crossref - Scopus - Google - European PMC

Crossref

Scopus

Google Scholar

Europe PMC

References

[1]. O’Regan, B.; Gratzel, M. Nature 1991, 353, 737-739.
doi:10.1038/353737a0

[2]. Gratzel, M. Nature 2001, 414, 338-344.
doi:10.1038/35104607
PMid:11713540

[3]. Park, N. G.; Kim, K. Phys. Status Solid A 2008, 205, 1895-1904.
doi:10.1002/pssa.200778938

[4]. Chiba, Y.; Islam, A.; Watanabe, Y.; Komiya, R.; Koide, N.; Han, L. Jpn. J. Appl. Phys. 2006, 45, L638-L640.
doi:10.1143/JJAP.45.L638

[5]. Hara, K.; Kurashige, M.; Dan-Oh, Y.; Kasada, C.; Shinpo, A.; Suga, S.; Sayama, K.; Arakawa, H. New J. Chem. 2003, 27, 783-785.
doi:10.1039/b300694h

[6]. Kitamura, T.; Ikeda, M.; Shigaki, K.; Inoue, T.; Anderson, N. A.; Ai, X.; Lian, T.; Yanagida, S. Chem. Mater. 2004, 16, 1806-1812.
doi:10.1021/cm0349708

[7]. Horiuchi, T.; Miura, H.; Sumioka, K.; Uchida, S. J. Am. Chem. Soc. 2004, 126, 12218-12219.
doi:10.1021/ja0488277
PMid:15453726

[8]. Campbell, W. M.; Burrell, A. K.; Officer, D. L.; Jolley, K. W. Coord. Chem. Rev. 2004, 248, 1363-1379.
doi:10.1016/j.ccr.2004.01.007

[9]. Thomas, K. R. J.; Lin, J. T.; Hsu, Y. C.; Ho, K. C. Chem. Commun. 2005, 32, 4098-4100.
doi:10.1039/b506732d
PMid:16091812

[10]. Hagberg, D. P.; Edvinsson, T.; Marinado, T.; Boschloo, G.; Hagfeldt, A.; Sun, L. Chem. Commun. 2006, 21, 2245-2247.
doi:10.1039/b603002e
PMid:16718317

[11]. Li, S. L.; Jiang, K. J.; Shao, K. F.; Yang, L. M. Chem. Commun. 2006, 26, 2792-2794.
doi:10.1039/b603706b
PMid:17009465

[12]. Koumura, N.; Wang, Z. S.; Mori, S.; Miyashita, M.; Suzuki, E.; Hara, K. J. Am. Chem. Soc. 2006, 128, 14256-14257.
doi:10.1021/ja0645640
PMid:17076489

[13]. Kim, S.; Lee, J. W.; Kang, S. O.; Ko, J.; Yum, J. H.; Fantacci, S.; De Angellis, F.; Di Censo, D.; Nazeeruddin, M. K.; Gratzel, M. J. J. Am. Chem. Soc. 2006, 128, 16701-16707.
doi:10.1021/ja066376f
PMid:17177420

[14]. Wang, Z. S.; Cui, Y.; Hara, K.; Dan-oh, Y.; Kasada, C.; Shinpo, A. Adv. Mater. 2007, 19, 1138-1141.
doi:10.1002/adma.200601020

[15]. Edvinsson, T.; Li, C.; Pschirer, N.; Schoneboom, J.; Eickemeyer, F.; Sens, R.; Boschloo, G.; Herrmann, A.; Mullen, K.; Hagfeldt, A. J. Phys. Chem. C 2007, 111, 15137-15140.
doi:10.1021/jp076447c

[16]. Wang, M.; Xu, M.; Shi, D.; Li, R.; Gao, F.; Zhang, G.; Yi, Z.; Humphry-Baker, R.; Wang, P.; Zakeeruddin, S. M.; Gratzel, M. Adv. Mater. 2008, 20, 4460-4463.
doi:10.1002/adma.200801178

[17]. Shi, D.; Pootrakuchote, N.; Yi, Z.; Xu, M.; Zakeeruddin, S. M.; Gratzel, M.; Wang, P. J. J. Phys. Chem. C 2008, 112, 17478-17484.
doi:10.1021/jp807191w

[18]. Zhou, G.; Pschirer, N.; Schoneboom, J. C.; Eickemeyer, F.; Baumgarten, M.; Mullen, K. Chem. Mater. 2008, 20, 1808-1815.
doi:10.1021/cm703459p

[19]. Lin, J. T.; Chen, P. C.; Yen, Y. S.; Hsu, Y. C.; Chou, H. H.; Yeh, M. C. P. Org. Lett. 2009, 11, 97-100.
doi:10.1021/ol8025236
PMid:19067570

[20]. Zhang, G.; Bai, Y.; Li, R.; Shi, D.; Wenger, S.; Zakeeruddin, S. M.; Gratzel, M.; Wang, P. Energy Environs. Sci. 2009, 2, 92-95.
doi:10.1039/b817990e

[21]. Xu, M.; Wenger, S.; Bara, H.; Shi, D.; Li, R.; Zhou, Y.; Zakeeruddin, S. M.; Gratzel, M.; Wang, P. J. Phys. Chem. C 2009, 113, 2966-2973.
doi:10.1021/jp809319x

[22]. Zhang, X. H.; Li, C.; Wang, W. B.; Cheng, X. X.; Wang, X. S.; Zhang, B. W. J. Mater. Chem. 2007, 17, 642-649.
doi:10.1039/b613703b

[23]. Liang, M.; Xu, W.; Cai, F.; Chen, P.; Peng, B.; Chen, J.; Li, Z. J. Phys. Chem. C 2007, 111, 4465-4472.
doi:10.1021/jp067930a

[24]. Xu, W.; Peng, B.; Chen, J.; Liang, M.; Cai, F. J. Phys. Chem. C 2008, 112, 874-880.
doi:10.1021/jp076992d

[25]. Ito, S.; Miura, H.; Uchida, S.; Takata, M.; Sumioka, K.; Liska, P.; Comte, P.; Pechy, P.; Gratzel, M. Chem. Commun. 2008, 41, 5194-5196.
doi:10.1039/b809093a
PMid:18956066

[26]. Filippo De Angellis; Antonio Tilocca; Annabella Selloni. J. Am. Chem. Soc. 2004, 126, 15024-15025.
doi:10.1021/ja045152z
PMid:15547988

[27]. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.;Cheeseman, J. R.; Montgomery Jr., J. A.; Vreven, T.; Kudin, K. N.;Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J.B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Gaussian, Inc., Pittsburgh, PA, 2003.

[28]. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.

[29]. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206.
doi:10.1016/0009-2614(89)87234-3

[30]. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
doi:10.1103/PhysRevB.37.785

[31]. Mohan, S.; Sonamuthu, S.; Sujin P, Jose. J. Phy. Sci. 2006, 17, 27-35.

[32]. Polavarapu, P. L. J. Phy. Chem., 1990, 94, 8106-8112.
doi:10.1021/j100384a024

[33]. Keresztery, G.; Holly, S.; Varga, J.; Besenyei, G.; Wang, A.Y.; Durig, J. R. Spectrochim. Acta 1993, 49A, 2007-2017.
doi:10.1016/S0584-8539(09)91012-1

[34]. Keresztery, G. Raman Spectroscopy: Theory in Handbook of vibrational Spectroscopy, vol. 1 [Eds: Chalmers, J. M.; Griffiths], John Wiley and sons: 2002, pp. 71.

[35]. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001.
doi:10.1021/jp9716997

[36]. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681.
doi:10.1002/jcc.10189
PMid:12666158

[37]. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Takeru, B.; Gratzel, M. J. Am. Chem. Soc. 2005, 127, 16835-16847.
doi:10.1021/ja052467l
PMid:16316230

[38]. Lundqvist, M. J.; Nilsing, M.; Persson, P.; Lunell, S. Int. J. Quan. Chem. 2006, 106, 3214-3234.
doi:10.1002/qua.21088

[39]. Waston, D. F.; Meyer, G. J. Annu. Rev. Phys. Chem. 2005, 56, 119-156.
doi:10.1146/annurev.physchem.56.092503.141142
PMid:15796698

[40]. Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. A 2007, 111, 11683-11700.
doi:10.1021/jp073974n
PMid:17948971

[41]. Sinha, P.; Boesch, S. E.; Gu, C.; Wheeler, R. A.; Wilson, A. K. J. Phys. Chem. A 2004, 108, 9213-9217.
doi:10.1021/jp048233q

[42]. Zhang, C. R.; Chen, H. S.; Wang, G. H.; Chem. Res. Chin. U, 2004, 20, 640-646.

[43]. Sun, Y.; Chen, X.; Sun, L.; Guo, X.; Lu, W. Chem. Phys. Lett. 2003, 381, 397-403.
doi:10.1016/j.cplett.2003.09.115

[44]. Christiansen, O.; Gauss, J.; Stanton, J. F. Chem. Phys. Lett. 1999, 305, 147-155.
doi:10.1016/S0009-2614(99)00358-9

[45]. Wang, Z. S.; Huang, Y. Y.; Huang, C. H.; Zheng, J.; Cheng, H. M.;Tian, S. J. Synth. Met. 2000, 14, 201-207.
doi:10.1016/S0379-6779(00)00261-7

[46]. Zhang, C. R.; Wu, Y. Z.; Chen, Y. H.; Chen, H. S. Acta Phys. Chim. Sin. 2009, 25, 53-60.

[47]. Seidl, A.; Gorling, A.; Vogl, P.; Majewski, J. A.; Levy, M. Phys. Rev. B 1996, 53, 3764-3774.
doi:10.1103/PhysRevB.53.3764

[48]. Hara, K.; Sato, T.; Katoh, R.; Furube, A.; Ohga, Y.; Shinpo, A.; Suga, S.; Sayama, K.; Sugihara, H.; Arakawa, H. J. Phys. Chem. B 2003, 107, 597-606.
doi:10.1021/jp026963x

[49]. Zhang, C. R.; Liu, Z. J.; Chen, Y. H.; Chen, H. S.; Wu, Y. Z.; Yuan, L. H. J. Mol. Struct. 2009, 899, 86-93.

Most read articles by the same author(s)

TrendMD

Dimensions - Altmetric - scite_ - PlumX

Downloads and views

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

License Terms

License Terms

by-nc

Copyright © 2024 by Authors. This work is published and licensed by Atlanta Publishing House LLC, Atlanta, GA, USA. The full terms of this license are available at https://www.eurjchem.com/index.php/eurjchem/terms and incorporate the Creative Commons Attribution-Non Commercial (CC BY NC) (International, v4.0) License (http://creativecommons.org/licenses/by-nc/4.0). By accessing the work, you hereby accept the Terms. This is an open access article distributed under the terms and conditions of the CC BY NC License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited without any further permission from Atlanta Publishing House LLC (European Journal of Chemistry). No use, distribution, or reproduction is permitted which does not comply with these terms. Permissions for commercial use of this work beyond the scope of the License (https://www.eurjchem.com/index.php/eurjchem/terms) are administered by Atlanta Publishing House LLC (European Journal of Chemistry).