Electronic structure and spectral properties of the triarylamine- dithienosilole dyes for efficient organic solar cells

Dyes and Pigments

Volumn 92, Issue 1, 2012, Pages 531-536

  Minaev, Boris F ^a,b   Baryshnikov, Gleb V ^a   Minaeva, Valentina A ^a  

^a CHERKASY NATIONAL UNIVERSITY   (Ukraine)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Bader analysis; Cremer Kraka energy density; Density functional theory; Electric dipole transition moment; Hydrogen bond; Triarylamine dithienosilole dyes

Indexed keywords

ABSORPTION; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; LIGHT ABSORPTION; ORGANIC POLYMERS; QUANTUM THEORY; SOLAR CELLS; VAN DER WAALS FORCES;

BADER ANALYSIS; DITHIENOSILOLE; DRIVING FORCES; DYE MOLECULE; ELECTRIC DIPOLE TRANSITION; ELECTRONIC BAND; ENERGY DENSITY; HOMO-LUMO ORBITALS; HYBRID FUNCTIONALS; INTRAMOLECULAR HYDROGEN BOND; LINEAR RESPONSE; LONG-WAVELENGTH BANDS; ORGANIC SOLAR CELL; QUANTUM THEORY OF ATOMS IN MOLECULES; SPECTRAL PROPERTIES; TIME-DEPENDENT DFT; TRIARYLAMINE-DITHIENOSILOLE DYES; TRIARYLAMINES; VAN DER WAALS INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84962384560     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.dyepig.2011.06.012     Document Type: Article

References (24)

1. W. Zeng, Y. Cao, Y. Bai, Y. Wang, Y. Shi, and M. Zhang Efficient dye-sensitized solar cells with an organic photosensitizer featuring orderly conjugated ethylenedioxythiophene and dithienosilole blocks Chem Mater 22 5 2010 1915 1925
2. L.-Y. Lin, C.-H. Tsai, K.-T. Wong, T.-W. Huang, L. Hsieh, and S.-H. Liu Tsai A-I Organic dyes containing coplanar diphenyl-substituted dithienosilole core for efficient dye-sensitized solar cells J Org Chem 75 14 2010 4778 4785
3. 2 films Nature 353 6346 1991 737 740 (Pubitemid 21912607)
4. S. Ito, H. Miura, S. Uchida, M. Takata, K. Sumioka, and P. Liska High-conversion-efficiency organic dye-sensitized solar cells with a novel indoline dye Chem Commun 41 2008 5194 5196
5. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J Chem Phys 98 7 1993 5648 5652
6. 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 2 1988 785 789
7. M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, and D.J. DeFrees Self consistent molecular orbital methods. XXIII. A polarization type basis set for second row elements J Chem Phys 77 7 1982 3654 3666
8. M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, and J. Cheeseman Gaussian 03, revision C.02 2004 Gaussian, Inc. Wallingford, CT
9. E. Runge, and E.K.U. Gross Density-functional theory for time-dependent systems Phys Rev Lett 52 12 1984 997 1000
10. Y. Luo, D. Jonsson, P. Norman, K. Ruud, O. Vahtras, and B. Minaev Some resent developments of high-order response theory Int J Quant Chem 70 1 1998 219 239 (Pubitemid 128570973)
11. A.D. Boese, and J.M.L. Martin Development of density functionals for thermochemical kinetics J. Chem Phys 121 8 2004 3405 3416
12. S. Miertus, E. Scrocco, and J. Tomasi Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects Chem Phys 55 1 1981 117 129
13. S.I. Gorelsky SWizard program 2010 University of Ottawa Ottawa, Canada http://www.sg-chem.net/
14. R.F.W. Bader Atoms in molecules. A quantum theory 1990 Clarendon Press Oxford
15. E. Espinosa, E. Molins, and C. Lecomte Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities Chem Phys Lett 285 3-4 1998 170 173 (Pubitemid 128180262)
16. E. Espinosa, I. Alkorta, and I. Rozas About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions Chem Phys Lett 336 5-6 2001 457 461 (Pubitemid 33628126)
17. D. Cremer, and E. Kraka A description of the chemical bond in terms of local properties of electron density and energy Croat Chem Acta 57 1984 1259 1281
18. I.S. Bushmarinov, K.A. Lyssenko, and MYu Antipin Atomic energy in the "Atoms in molecules" theory and its use for solving chemical problems Rus Chem Rev 78 4 2009 283 302
19. V. Nelyubina Yu, MYu Antipin, and K.A. Lyssenko Anion-anion interactions: their nature, energy and role in crystal formation Russ Chem Rev 79 3 2010 167 187
20. T.A. Keith AIMAll (version 10.07.25) 2010 www.aim.tkgristmill.com
21. G.V. Baryshnikov, B.F. Minaev, and V.A. Minaeva Quantum-chemical study of structure and spectral properties of triphenilamine-rhodanine dye 2-(5-(4-(diphenylamine)benzylidene)-4-oxo-2-thioxothiazolidine-3-yl) acetic acid Opt Spectrosc 110 2 2011 216 223
22. J. Nyhlen, G. Boschloo, A. Hagfeldt, L. Kloo, and T. Privalov Regeneration of oxidized organic photo-sensitizers in Grätzel solar cells: quantum-chemical portrait of a general mechanism Chemphyschem. 11 9 2010 1858 1862
23. A. Köhler, and H. Bässler Triplet states in organic semiconductors Mater Sci Eng R Rep 66 4-6 2009 71 109
24. g oxygen in solutions J Appl Spectrosc 42 5 1985 766 772