Substituent effects on zinc phthalocyanine derivatives: A theoretical calculation and screening of sensitizer candidates for dye-sensitized solar cells

Journal of Molecular Graphics and Modelling

Volumn 38, Issue , 2012, Pages 82-89

  Yang, Linlin ^a   Guo, Lianshun ^a   Chen, Qianqian ^a   Sun, Huafei ^a   Yan, Hui ^a   Zeng, Qinghua ^a   Zhang, Xianxi ^a   Pan, Xu ^b   Dai, Songyuan ^b  

^a LIAOCHENG UNIVERSITY   (China)

^b INSTITUTE OF PLASMA PHYSICS   (China)

Author keywords

DFT calculations; Dye sensitized solar cells; Electronic absorption spectra; Molecular orbital energy level; Molecule design; Zinc phthalocyanine

Indexed keywords

DFT CALCULATION; DYE-SENSITIZED SOLAR CELL; ELECTRONIC ABSORPTION SPECTRA; MOLECULAR ORBITAL ENERGY; ZINC PHTHALOCYANINES;

CONVERSION EFFICIENCY; DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE ABSORPTION; MOLECULAR ORBITALS; MOLECULES; NITROGEN COMPOUNDS; PHOTOELECTROCHEMICAL CELLS; PHOTONS; POWER QUALITY; ZINC COMPOUNDS;

SOLAR CELLS;

PHTHALOCYANINE ZINC;

ABSORPTION; ARTICLE; CALCULATION; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DYE SENSITIZED SOLAR CELL; ELECTRIC ACTIVITY; ELECTRICAL EQUIPMENT; ENERGY; PHOTON; PRIORITY JOURNAL; SCREENING; SYNTHESIS;

COLORING AGENTS; ELECTRONS; INDOLES; MODELS, MOLECULAR; ORGANOMETALLIC COMPOUNDS; PHOTONS; QUANTUM THEORY; SOLAR ENERGY; STATIC ELECTRICITY; SUNLIGHT; TIME FACTORS;

EID: 84867440395     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.08.006     Document Type: Article

References (30)

1. 2 films Nature 353 1991 737 740
2. 2) Interface Journal of Physical Chemistry 100 1996 9577 9578
3. A. Hagfeldt, and M. Grätzel Light-induced redox reactions in nanocrystalline systems Chemical Reviews 95 1995 49 68
4. M. Grätzel Photoelectrochemical cells Nature 414 2001 338 344
5. P.V. Kamat Meeting the clean energy demand: nanostructure architectures for solar energy conversion Journal of Physical Chemistry C 111 2007 2834 2860
6. M. Grätzel Recent advances in sensitized mesoscopic solar cells Accounts of Chemical Research 42 2009 1788 1798
7. Y. Rio, P. Vazquez, and E. Palomares Extended π-aromatic systems for energy conversion: phthalocyanines and porphyrins in molecular solar cells Journal of Porphyrins and Phthalocyanines 13 2009 645 651
8. 2 electrode Journal of the American Chemical Society 124 2002 4922 4932
9. 2 electrodes prepared by a novel anchoring method Langmuir 17 2001 2743 2747
10. A. Escosura, M.V. Martínez-Díaz, T. Torres, R.H. Grubbs, D.M. Guldi, H. Neugebauer, C. Winder, M. Dress, and S. Sariciftci New Donor-acceptor materials based on random polynorbornenes bearing pendant phthalocyanine and fullerene units Chemistry - An Asian Journal 1 2006 148 154
11. 2 films Solar Energy Materials & Solar Cells 91 2007 1611 1617
12. 2 films by a near-IR-absorbing unsymmetrical zinc phthalocyanine Angewandte Chemie International Edition 46 2007 373 376
13. J.J. Cid, J.H. Yum, S.R. Jang, M.K. Nazeeruddin, E. Martínez- Ferrero, E. Palomares, J. Ko, M. Grätzel, and T. Torres Molecular cosensitization for efficient panchromatic dye-sensitized solar cells Angewandte Chemie International Edition 46 2007 8358 8362
14. M. García-Iglesias, J.J. Cid, J.H. Yum, A. Forneli, P. Vázquez, M.K. Nazeeruddin, E. Palomares, M. Grätzel, and T. Torres Increasing the efficiency of zinc-phthalocyanine based solar cells through modification of the anchoring ligand Energy & Environmental Science 4 2011 189 194
15. S. Mori, M. Nagata, Y. Nakahata, K. Yasuta, R. Goto, M. Kimura, and M. Taya Enhancement of incident photon-to-current conversion efficiency for phthalocyanine-sensitized solar cells by 3D molecular structuralization Journal of the American Chemical Society 132 2010 4054 4055
16. M.V. Martínez-Díaz, M. Quintiliani, and T. Torres Functionalisation of phthalocyanines and subphthalocyanines by transition-metal-catalysed reactions Synlett 1 2008 1 20
17. M. Pstore, S. Fantacci, and F. De Angelis Ab initio determination of ground and excited state oxidation potentials of organic chromophores for dye-sensitized solar cells Journal of Physical Chemistry C 114 2010 22742 22750
18. 2 band edges in dye-sensitized solar cells: a DFT-TDDFT study Nanotechnology 19 2008 424002
19. R.E. Stratmann, G.E. Scuseria, and M.J. Frisch An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules Journal of Chemical Physics 109 1998 8218
20. S.P. Keizer, J. Mack, B.A. Bench, S.M. Gorun, and M.J. Stillman Spectroscopy and electronic structure of electron deficient zinc phthalocyanines Journal of the American Chemical Society 125 2003 7076 7085
21. J. Mack, Y. Asano, N. Kobayashi, and M.J. Stillman Application of MCD spectroscopy and TD-DFT to a highly non-planar porphyrinoid ring system. New insights on red-shifted porphyrinoid spectral bands Journal of the American Chemical Society 127 2005 17697 17711
22. V.N. Nemykin, R.G. Hadt, R.V. Belosludov, H. Mizuseki, and Y. Kawazoe Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phehalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies? Journal of Physical Chemistry A 111 2007 12901 12913
23. G. Ricciardi, A. Rosa, and E.J. Baerends Ground and excited states of zinc phthalocyanine studied by density functional methods Journal of Physical Chemistry A 105 2001 5242
24. Y. Zhang, X. Zhang, Z. Liu, Y. Bian, and J. Jiang Structures and properties of 1,8,15,22-tetrasubstituted phthalocyaninato-lead complexes: the substitutional effect study based on density functional theory calculations Journal of Physical Chemistry A 109 2005 6363
25. L. Yang, L. Guo, Q. Chen, H. Sun, J. Liu, X. Zhang, X. Pan, and S. Dai Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells Journal of Molecular Graphics and Modelling 34 2012 1 9
26. M.J. Frisch Gaussian'03, Revision B. 05 2003 Gaussian, Inc. Pittsburgh, PA
27. M.V. Martínez-Díaz, G. Torres, and T. Torres Lighting porphyrins and phthalocyanine for molecular photovoltaics Chemical Communications 46 2010 1090 7108
28. A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson Dye-sensitized solar cells Chemical Reviews 110 2010 6595 6663
29. S. Wenger, P.A. Bouit, Q. Chen, J. Teuscher, D. Di Censo, R. Humphry-Baker, J.E. Moser, J.L. Delgado, N. Martin, S.M. Zakeeruddin, and M. Grätzel Efficient electron transfer and sensitizer regeneration in stable π-extended tetrathiafulvalene-sensitized solar cells Journal of the American Chemical Society 132 2010 5164 5169
30. H. Mizuseki, K. Niimura, C. Majumder, R.V. Belosludov, A.A. Farajian, and Y. Kawazoe Theoretical study of donor-spacer-acceptor structure molecule for stable molecular rectifier Molecular Crystals and Liquid Crystals 406 2003 11 17