Structural and Spectral Properties of 1,2-dihydroxy-9,10-anthraquinone Dye Sensitizer for Solar Cell Applications

• Authors: S. Ranjitha , V. Aroulmoji , T. Mohr , P. Anbarasan , G. Rajarajan
• Languages of publication: EN

Abstracts

EN

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of natural dye sensitizer alizarin from madder fruit was studied based on density functional theory using the hybrid functional B3LYP. Features of the electronic absorption spectra in the visible and near-UV regions were assigned based on time-dependent density function theory calculations. The calculated results suggest three excited states with the lowest excited energies in 1,2-dihydroxy-9,10-anthraquinone and it was due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO_2 electrode and dye sensitizer 1,2-dihydroxy-9,10-anthraquinone is due to an electron injection process from excited dye to the semiconductor conduction band. The importance of hydroxyl group in geometries, electronic structures and spectral properties were reported.

Keywords

EN

88.40.H-; 31.10.+Z; 71.15.Mb; 31.15.ae

Discipline

• 31.15.ae: Electronic structure and bonding characteristics
• 88.40.H-: Solar cells (photovoltaics)
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 3
• Pages: 833-840

Dates

published

2014-08

received

2013-11-05

(unknown)

2014-03-05

(unknown)

2014-03-10

Contributors

author

S. Ranjitha

• Velalar College of Engineering and Technology, Thindal, Erode-638012, Tamilnadu, India

author

V. Aroulmoji

• Mahendra Educational Institutions, Mallasamudram-637503, Tamil Nadu, India

author

T. Mohr

• Mahendra Educational Institutions, Mallasamudram-637503, Tamil Nadu, India
• Department of Energy and Drive Systems, University of Applied Sciences, Ulm, Germany

author

P. Anbarasan

• Department of Physics, Periyar University, Salem-636011, Tamil Nadu, India

author

G. Rajarajan

• Selvam College of Technology, Namakkal-637003, Tamil Nadu, India

References

• [1] H.P. Dai, K. Shiu, Electrochim. Acta 43, 2709 (1998), doi: 10.1016/S0013-4686(97)10185-2
• [2] T. Grygar, Š. Kučková, D. Hradil, J. Hradilová, J. Solid State Electrochem. 7, 706 (2003), doi: 10.1007/s10008-003-0380-1
• [3] B. O'Regan, M. Gratzel, Nature 353, 737 (1991), doi: 10.1038/353737a0
• [4] M. Gratzel, Nature 414, 338 (2001), doi: 10.1038/35104607
• [5] N.G. Park, K. Kim, Phys. Status Solidi A 205, 1895 (2008), doi: 10.1039/b917065k
• [6] Y. Chiba, A. Islam, Y. Watanabe, R. Komiya, N. Koide, L. Han, Jpn. J. Appl. Phys. 45, L638 (2006), doi: 10.1143/JJAP.45L638
• [7] C.R. Zhang, H.S. Chen, G.H. Wang, Chem. Res. Chin. U 20, 640 (2004), doi: 10.1016/j.cplett.2003.09.115
• [8] Y. Sun, X. Chen, L. Sun, X. Guo, W. Lu, Chem. Phys. Lett. 381, 397 (2003), doi: 10.1016/j.cplett.2003.09.115
• [9] O. Christiansen, J. Gauss, J.F. Stanton, Chem. Phys. Lett. 305, 147 (1999), doi: 10.1016/S0009-2614(99)00358-9
• [10] P.M. Anbarasan, P. Senthil Kumar, K. Vasudevan, S. Moorthy Babu, V. Aroulmoji, Acta Phys. Pol. A 119, 395 (2011) http://przyrbwn.icm.edu.pl/APP/PDF/119/a119z3p20.pdf
• [11] D. Jacquemin, J. Preat, M. Charlot, V. Wathelet, J.M. Andre, E.A. Perpète, J. Chem. Phys. 121, 1736 (2004), doi: 10.1186/2193-1801-3-233
• [12] E.A. Perpète, V. Wathelet, J. Preat, C. Lambert, D. Jacquemin, J. Chem. Theor. Comput. 2, 434 (2006), doi: 10.1021/ct050287w
• [13] D. Jacquemin, V. Wathelet, J. Preat, E.A. Perpète, Spectrochim. Acta A 67A, 334 (2007), doi: 10.1016/j.saa.2006.07.023
• [14] D. Jacquemin, X. Assfeld, J. Preat, E.A. Perpète, Mol. Phys. 105, 325 (2007), doi: 10.1080/00268970601140974
• [15] D. Jacquemin, E.A. Perpète, I. Ciofini, C. Adamo, Acc. Chem. Res. 42, 326 (2009), doi: 10.1021/ar800163d
• [15a] J. Fabian, Dyes Pigm. 84, 36 (2010), doi: 10.1016/j.dyepig.2009.06.008
• [16] R. Chencier, Madder Red: A History of Luxury and Trade, Curzon Press, Richmond 2000
• [17] D. Jacquemin, E. Brémond, A. Planchat, I. Ciofini, C. Adamo, Chem. Theory Comput. 7, 1882 (2011), doi: 10.1021/ct200259k
• [18] N. Belghiti, M. Bennani, M. Hamidi, S.M. Bouzzine, M. Bouachrine, Afr. J. Pure Appl. Chem. 6, 164 (2012), doi: 10.5897/AJPAC12.021
• [19] L. Shen, H.-F. Ji, H.-Y. Zhang, J. Mol. Struct. THEOCHEM 851, 220 (2008), doi: 10.1016/j.theochem.2007.11.009
• [20] T. Joseph, C.H.T. Varghese, Y. Panicker, T. Thiemann, K. Viswanathan, C. Van Alsenoy, T.K. Manojkumar, Spectrochim. Acta Part A, Mol. Biomol. Spectrosc. 117, 413 (2014), doi: 10.1016/j.saa.2013.08.016
• [21] D. Jacquemin, J. Preat, M. Charlot, V. Wathelet, J.-M. André, E.A. Perpète, J. Chem. Phys. 121, 1736 (2004), doi: 10.1063/1.1764497
• [22] D. Guillaumont, S. Nakamura, Dyes Pigm. 46, 85 (2000), doi: 10.1016/S0143-7208(00)00030-9
• [23] P.L. Polavarapu, J. Phys. Chem. 94, 8106 (1990), doi: 10.1021/j100384a024
• [24] G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, J.R. Durig, Spectrochim. Acta A 49, 1993 (2007), doi: 10.1016/S0584-8539(09)91012-1
• [25] P. Nallasamy, P.M. Anbarasan, S. Mohan, Turk. J. Chem. 26, 105 (2002)
• [26] Handbook of Vibrational Spectroscopy, Eds. J.M. Chalmers, P.R. Griffiths, Vol. 1, Wiley, Chichester 2001, p. 71
• [27] J. Karpagam, N. Sundaraganesan, S. Sebastian, S. Manoharan, M.Z. Kurt, J. Raman Spectrosc. 41, 53 (2010), doi: 10.1002/jrs.2408
• [28] D.F. Waston, G.J. Meyer, Ann. Rev. Phys. Chem. 56, 119 (2005), doi: 10.1146/annurev.physchem.56.092503.141142
• [29] R. Sánchez-de-Armas, M.A. San-Miguel, J. Oviedo, J. Fdez. Sanz, Comput. Theor. Chem. 975, 99 (2011), doi: 10.1016/j.comptc.2011.01.010
• [30] W.R. Duncan, O.V. Prezhdo, J. Phys. Chem. B 109, 365 (2005), doi: 10.1021/jp046342z
• [31] D.A. Kleinman, Phys. Rev. 126, 1977 (1962), doi: 10.1103/PhysRev.126.1977
• [32] S. Arulmozhi, M. Victor Antony Raj, J. Madhavan, Der Chemica Sinica 2, 158 (2011) http://pelagiaresearchlibrary.com/der-chemica-sinica/vol2-iss6/DCS-2011-2-6-158-163.pdf

Identifiers

DOI

10.12693/APhysPolA.126.833