Optical properties of porphyrin analogues for solar cells: An NLO approach

Current Applied Physics

Volumn 11, Issue 1, 2011, Pages 109-116

  Balanay, Mannix P ^a   Kim, Dong Hee ^a  

^a Kunsan National University   (South Korea)

Author keywords

(Hyper)polarizabilities; DSSC; Electronic properties; TDDFT

Indexed keywords

ACCEPTOR MOIETIES; BAND GAPS; CONJUGATION LENGTH; CURRENT EFFICIENCY; DONOR AND ACCEPTOR; DSSC; ENERGY LEVEL; FINITE FIELDS; NONLINEAR OPTICAL PROPERTIES; POLARIZABILITIES; SPACER GROUPS; TDDFT; TENSOR COMPONENTS;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ION EXCHANGE; ORGANIC POLYMERS; PORPHYRINS; SOLAR CELLS; ZINC;

OPTICAL PROPERTIES;

EID: 77957265912     PISSN: 15671739     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cap.2010.06.028     Document Type: Article

References (45)

1. M.O. Senge, M. Fazekas, E.G.A. Notaras, W.J. Blau, M. Zawadzka, O.B. Locos, and E.M.N. Mhuircheartaigh Nonlinear optical properties of porphyrins Adv. Mater. 19 2007 2737 2774
2. K.S. Suslick, C.T. Chen, G.R. Meredith, and L.T. Cheng Push-pull porphyrins as nonlinear optical materials J. Am. Chem. Soc. 114 1992 6928 6930
3. 2 films J. Phys. Chem. B. 109 2005 15397 15409
4. W.M. Campbell, K.W. Jolley, P. Wagner, K. Wagner, P.J. Walsh, K.C. Gordon, L. Schmidt-Mende, M.K. Nazeeruddin, Q. Wang, M. Grätzel, and D.L. Officer Highly efficient porphyrin sensitizers for dye-sensitized solar cells J. Phys. Chem. C 111 2007 11760 11762 (Pubitemid 47325747)
5. C.-P. Hsieh, H.-P. Lu, C.-L. Chiu, C.-W. Lee, S.-H. Chuang, C.-L. Mai, W.-N. Yen, S.-J. Hsu, E.W.-G. Diau, and C.-Y. Yeh Synthesis and characterization of porphyrin sensitizers with various electron-donating substituents for highly efficient dye-sensitized solar cells J. Mater. Chem. 20 2010 1127 1134
6. C.W. Lee, H.P. Lu, C.M. Lan, Y.L. Huang, Y.R. Liang, W.N. Yen, Y.C. Liu, Y.S. Lin, E.W.G. Diau, and C.Y. Yeh Novel zinc porphyrin sensitizers for dye-sensitized solar cells: synthesis and spectral, electrochemical, and photovoltaic properties Chem. Eur. J. 15 2009 1403 1412
7. H.P. Lu, C.L. Mai, C.Y. Tsia, S.J. Hsu, C.P. Hsieh, C.L. Chiu, C.Y. Yeh, and E.W.G. Diau Design and characterization of highly efficient porphyrin sensitizers for green see-through dye-sensitized solar cells Phys. Chem. Chem. Phys. 11 2009 10270 10274
8. H.P. Lu, C.Y. Tsai, W.N. Yen, C.P. Hsieh, C.W. Lee, C.Y. Yeh, and E.W.G. Diau Control of dye aggregation and electron injection for highly efficient porphyrin sensitizers adsorbed on semiconductor films with varying ratios of coadsorbate J. Phys. Chem. C 113 2009 20990 20997
9. H. Imahori, T. Umeyama, and S. Ito Large pi-aromatic molecules as potential sensitizers for highly efficient dye-sensitized solar cells Acc. Chem. Res. 42 2009 1809 1818
10. C.Y. Lin, Y.C. Wang, S.J. Hsu, C.F. Lo, and E.W.G. Diau Preparation and spectral, electrochemical, and photovoltaic properties of acene-modified zinc porphyrins J. Phys. Chem. C 114 2010 687 693
11. 2 sensitization with a bodipy-porphyrin antenna system Langmuir 26 2010 3760 3765
12. B.J. Orr, and J.F. Ward Perturbation theory of the non-linear optical polarization of an isolated system Mol. Phys. 20 1971 513 526
13. J.F. Ward Calculation of nonlinear optical susceptibilities using diagrammatic perturbation theory Rev. Mod. Phys. 37 1965 1 18
14. W. Bartkowiak, and R. Zaleśny SOS methods in calculations of electronic NLO properties M.G. Papadopoulos, A.J. Sadlej, J. Leszcyznski, Non-linear Optical Properties of Matter: From Molecules to Condensed Phases 2006 Springer Netherlands
15. B. Kirtman, F.L. Gu, and D.M. Bishop Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. coupled perturbed Hartree-Fock theory J. Chem. Phys. 113 2000 1294 1309
16. H.D. Cohen, and C.C.J. Roothaan Electric dipole polarizability of atoms by the Hartree-Fock method. I. Theory for closed-shell systems J. Chem. Phys. 43 1965 S34 S39
17. H.A. Kurtz, J.J.P. Stewart, and K.M. Dieter Calculation of the nonlinear optical properties of molecules J. Comput. Chem. 11 1990 82 87
18. S.P. Karna, and M. Dupuis Frequency dependent nonlinear optical properties of molecules: formulation and implementation in the HONDO program J. Comput. Chem. 12 1991 487 504
19. C.-G. Liu, W. Guan, P. Song, L.-K. Yan, and Z.-M. Su Redox-switchable second-order nonlinear optical responses of push-pull monotetrathiafulvalene- metalloporphyrins Inorg. Chem. 48 2009 6548 6554
20. 4 J. Comput. Methods Sci. Eng. 4 2004 451 459
21. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648
22. C. Lee, W. Yang, and R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 1988 785 789
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A.J. Montgomery, T. Vreven, K.N. Kudin, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Pettersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.L. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challocombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03 2004 Gaussian, Inc. Wallingford, CT
24. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO version 3.1. Theoretical Chemistry Institute, University of Wisconsin, Madison, USA.
25. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J. John, and A. Montgomery GAMESS ver. 12 Jan 2009 (R1) J. Comput. Chem. 14 1993 1347 1363
26. M. Cossi, N. Rega, G. Scalmani, and V. Barone Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model J. Comput. Chem. 24 2003 669 681
27. M.P. Balanay, and D.H. Kim DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells Phys. Chem. Chem. Phys. 10 2008 5121 5127
28. M.P. Balanay, and D.H. Kim Structures and excitation energies of Zn-tetraarrylporphyrin analogues: a theoretical study J. Mol. Struct. Theochem 910 2009 20 26
29. S.I. Gorelsky SWizard Program 2010 University of Ottawa Canada
30. A.L. Tenderholt, QMForge. Standford University, Standford, CA, USA.
31. K.A. Nguyen, P.N. Day, and R. Pachter Ground and triplet excited structures and spectroscopic properties of halogenated zinc meso- tetraphenylporphyrin J. Phys. Chem. A 103 1999 9378 9382
32. M. Gouterman Spectra of porphyrins J. Mol. Spectrosc. 6 1961 138 163
33. M. Grätzel Solar energy conversion by dye-sensitized photovoltaic cells Inorg. Chem. 44 2005 6841 6851 (Pubitemid 41475956)
34. D. Cahen, G. Hodes, M. Grätzel, J.F. Guillemoles, and I. Riess Nature of photovoltaic action in dye-sensitized solar cells J. Phys. Chem. B. 104 2000 2053 2059
35. 2 solar cells by chlorophyll derivatives J. Phys. Chem. 98 1994 952 959
36. H.S. Nalwa, and S. Miyata Nonlinear Optics of Organic Molecules and Polymers 1997 CRC Press Boca Raton, FL
37. J. Fortage, A. Scarpaci, L. Viau, Y. Pellegrin, E. Blart, M. Falkenström, H. Leif, I. Asselberghs, R. Kellens, W. Libaers, K. Clays, M.P. Eng, and F. Odobel Charge-transfer state and large first hyperpolarizability constant in a highly electronically coupled zinc and gold porphyrin dyad Chem. Eur. J. 15 2009 9058 9067
38. S. Sitha, K. Srinivas, P. Raghunath, K. Bhanuprakash, and V. Jayathirtha Rao Linear allenic linkage for nonlinear optics: a computational study of the role of mutually orthogonal π-orbitals in controlling the charge transfer, hyperpolarizability and absorption properties in some donor-acceptor substituted allenes J. Mol. Struct. Theochem 728 2005 57 65
39. 2 films J. Phys. Chem. C 113 2009 11524 11531
40. T. Marinado, D.P. Hagberg, M. Hedlund, T. Edvinsson, E.M. Johansson, G. Boschloo, H. Rensmo, T. Brinck, L. Sun, and A. Hagfeldt Rhodanine dyes for dye-sensitized solar cells: spectroscopy, energy levels and photovoltaic performance Phys. Chem. Chem. Phys. 11 2009 133 141
41. Z.-S. Wang, K. Hara, Y. Dan-oh, C. Kasada, A. Shinpo, S. Suga, H. Arakawa, and H. Sugihara Photophysical and (photo)electrochemical properties of a coumarin dye J. Phys. Chem. B. 109 2005 3907 3914
42. 2 films. An organized assembly approach for enhancing the efficiency of photosensitization J. Phys. Chem. B. 103 1999 4693 4700
43. R. Argazzi, C.A. Bignozzi, M. Yang, G.M. Hasselmann, and G.J. Meyer Solvatochromic dye sensitized nanocrystalline solar cells Nano Letters 2 2002 625 628
44. K. Hara, T. Sato, R. Katoh, A. Furube, Y. Ohga, A. Shinpo, S. Suga, K. Sayama, H. Sugihara, and H. Arakawa Molecular design of coumarin dyes for efficient dye-sensitized solar cells J. Phys. Chem. B. 107 2003 597 606
45. 2 anatase (101) surface J. Phys. Chem. C 113 2009 20117 20126