DSSC anchoring groups: A surface dependent decision

Journal of Physics Condensed Matter

Volumn 26, Issue 19, 2014, Pages

  O'Rourke, C ^a,b,c   Bowler, D R ^a,b,c  

^a LONDON CENTRE FOR NANOTECHNOLOGY   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

density functional theory; dye sensitised solar cells; titanium dioxide

Indexed keywords

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRODES; NANORODS; OXIDE MINERALS; TITANIUM DIOXIDE;

ANCHORING GROUPS; BINDING PROPERTIES; BORONIC ACID; DYE-SENSITISED SOLAR CELLS; ELECTRODE MORPHOLOGY; NANOCRYSTALLINE ANATASE TIO2; PHOSPHONIC ACIDS; TIO2 SURFACES;

SOLAR CELLS;

BORONIC ACID DERIVATIVE; COLORING AGENT; PHOSPHONIC ACID DERIVATIVE; PHOSPHOROUS ACID; TITANIUM; TITANIUM DIOXIDE;

ADSORPTION; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRODE; POWER SUPPLY; SOLAR ENERGY; SURFACE PROPERTY;

ADSORPTION; BORONIC ACIDS; COLORING AGENTS; ELECTRIC POWER SUPPLIES; ELECTRODES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOSPHOROUS ACIDS; SOLAR ENERGY; SURFACE PROPERTIES; TITANIUM;

EID: 84899570468     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/19/195302     Document Type: Article

References (66)

1. Linsebigler A L, Lu G and Yates J T 1995 Photocatalysis on TiO2 surfaces: principles, mechanisms, and selected results Chem. Rev. 95 735-58
2. Nakata K and Fujishima A 2012 TiO2 photocatalysis: design and applications J. Photochem. Photobiol. C: Photochem. Rev. 13 169-89
3. Wang D L, Watson S S, Sung L-P, Tseng I-H, Bouis C J and Fernando R 2011 Effect of TiO2 pigment type on the UV degradation of filled coatings J. Coat. Technol. Res. 8 19-33
4. Maness P-C, Smolinski S, Blake D M, Huang Z, Wolfrum E J and Jacoby W A 1999 Bactericidal activity of photocatalytic TiO2 reaction: toward an understanding of its killing mechanism Appl. Environ. Microbiol. 65 4094-8
5. Mills A, Davies R H and Worsley D 1993 Water purification by semiconductor photocatalysis Chem. Soc. Rev. 22 417-25
6. Grätzel M and O'Regan B 1991 A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films Nature 353 737-40
7. Diebold U 2003 The surface science of titanium dioxide Surf. Sci. Rep. 48 53-229
8. Listorti A, O'Regan B and Durrant J R 2011 Electron transfer dynamics in dye-sensitized solar cells Chem. Mater. 23 3381-99
9. Nazeeruddin M K, Pechy P and Grätzel M 1997 Efficient panchromatic sensitization of nanocrystalline TiO2 films by a black dye based on a trithiocyanato-ruthenium complex Chem. Commun. 1997 1705-6
10. Nazeeruddin M K et al 2001 Engineering of efficient panchromatic sensitizers for nanocrystalline TiO2-based solar cells J. Am. Chem. Soc. 123 1613-24
11. Nazeeruddin M K, Kay A, Rodicio I, Humphry-Baker R, Mueller E, Liska P, Vlachopoulos N and Grätzel M 1993 Conversion of light to electricity by cis-X2bis(2,2′-bipyridyl-4,4′-dicarboxylate)ruthenium(II) charge-transfer sensitizers (X = Cl-, Br-, I-, CN-, and SCN-) on nanocrystalline titanium dioxide electrodes J. Am. Chem. Soc. 115 6382-90
12. Zhang H and Banfield J F 1998 Thermodynamic analysis of phase stability of nanocrystalline titania J. Mater. Chem. 8 2073-6
13. Lazzeri M, Vittadini A and Selloni A 2001 Structure and energetics of stoichiometric TiO2 anatase surfaces Phys. Rev. B 63 155409
14. Vittadini A, Selloni A, Rotzinger F P and Grätzel M 2000 Formic acid adsorption on dry and hydrated TiO2 anatase (1 0 1) surfaces by DFT calculations J. Phys. Chem. B 104 1300-6
15. Xu M, Noei H, Buchholz M, Muhler M, Wöll C and Wang Y 2012 Dissociation of formic acid on anatase TiO2 (1 0 1) probed by vibrational spectroscopy Catal. Today 182 12-5
16. Zakeeruddin S M, Nazeeruddin M K, Pechy P, Rotzinger F P, Humphry-Baker R, Kalyanasundaram K, Grätzel M, Shklover V and Haibach T 1997 Molecular engineering of photosensitizers for nanocrystalline solar cells: synthesis and characterization of Ru dyes based on phosphonated terpyridines Inorg. Chem. 36 5937-46
17. Pechy P, Rotzinger F P, Nazeeruddin M K, Kohle O, Zakeeruddin S M, Humphry-Baker R and Gratzel M 1995 Preparation of phosphonated polypyridyl ligands to anchor transition-metal complexes on oxide surfaces: application for the conversion of light to electricity with nanocrystalline TiO2 films J. Chem. Soc. Chem. Commun. 65-6
18. Altobello S, Bignozzi C, Caramori S, Larramona G, Quici S, Marzanni G and Lakhmiri R 2004 Sensitization of TiO2 with ruthenium complexes containing boronic acid functions J. Photochem. Photobiol. A: Chem. 166 91-8
19. Katono M, Bessho T, Meng S, Humphry-Baker R, Rothenberger G, Zakeeruddin S M, Kaxiras E and Grätzel M 2011 D-π-A dye system containing cyano-benzoic acid as anchoring group for dye-sensitized solar cells Langmuir 27 14248-52
20. Nilsing M, Persson P, Lunell S and Ojamäe L 2007 Dye-sensitization of the TiO2 rutile (1 1 0) surface by perylene dyes: quantum-chemical periodic B3LYP computations J. Phys. Chem. C 111 12116-23
21. Thavasi V, Renugopalakrishnan V, Jose R and Ramakrishna S 2009 Controlled electron injection and transport at materials interfaces in dye sensitized solar cells Mater. Sci. Eng.: Rep. 63 81-99
22. Lv M, Zheng D, Ye M, Sun L, Xiao J, Guo W and Lin C 2012 Densely aligned rutile TiO2 nanorod arrays with high surface area for efficient dye-sensitized solar cells Nanoscale 4 5872-79
23. Lv M, Zheng D, Ye M, Xiao J, Guo W, Lai Y, Sun L, Lin C and Zuo J 2013 Optimized porous rutile TiO2 nanorod arrays for enhancing the efficiency of dye-sensitized solar cells Energy Environ. Sci. 6 1615-22
24. Laskova B et al 2012 Voltage enhancement in dye-sensitized solar cell using (0 0 1)-oriented anatase TiO2 nanosheets. J. Solid State Electrochem. 16 2993-3001
25. Zhang H, Han Y, Liu X, Liu P, Yu H, Zhang S, Yao X and Zhao H 2010 Anatase TiO2 microspheres with exposed mirror-like plane (0 0 1) facets for high performance dye-sensitized solar cells (DSSCs) Chem. Commun. 46 8395-7
26. Yu J, Fan J and Lv K 2010 Anatase TiO2 nanosheets with exposed (0 0 1) facets: improved photoelectric conversion efficiency in dye-sensitized solar cells Nanoscale 2 2144-49
27. Kresse G and Furthmüller J 1996 Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15-50
28. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 6671-87
29. Vanderbilt D 1990 Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 41 7892-5
30. Pulay P 1980 Convergence acceleration of iterative sequences. The case of scf iteration Chem. Phys. Lett. 73 393-8
31. Burdett J K, Hughbanks T, Miller G J, Richardson J W and Smith J V 1987 Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K J. Am Chem. Soc. 109 3639-46
32. Gong X-Q, Selloni A and Vittadini A 2006 Density functional theory study of formic acid adsorption on anatase TiO2 (0 0 1): geometries, energetics, and effects of coverage, hydration, and reconstruction J. Phys. Chem. B 110 2804-11
33. Gong X-Q and Selloni A 2005 Reactivity of anatase TiO2 nanoparticles: the role of the minority (0 0 1) surface J. Phys. Chem. B 109 19560-2
34. Ohno T, Sarukawa K and Matsumura M 2002 Crystal faces of rutile and anatase TiO2 particles and their roles in photocatalytic reactions New J. Chem. 26 1167-70
35. Yu H, Tian B and Zhang J 2011 Layered TiO2 composed of anatase nanosheets with exposed (0 0 1) facets: facile synthesis and enhanced photocatalytic activity Chem. - Eur. J. 17 5499-502
36. Sun L, Zhao Z, Zhou Y and Liu L 2012 Anatase TiO2 nanocrystals with exposed (0 0 1) facets on graphene sheets via molecular grafting for enhanced photocatalytic activity Nanoscale 4 613-20
37. Wu X, Chen Z, Lu G Q M and Wang L 2011 Nanosized anatase TiO2 single crystals with tunable exposed (0 0 1) facets for enhanced energy conversion efficiency of dye-sensitized solar cells Adv. Funct. Mater. 21 4167-72
38. Zhang J, Wang J, Zhao Z, Yu T, Feng J, Yuan Y, Tang Z, Liu Y, Li Z and Zou Z 2012 Reconstruction of the (0 0 1) surface of TiO2 nanosheets induced by the fluorine-surfactant removal process under UV-irradiation for dye-sensitized solar cells Phys. Chem. Chem. Phys. 14 4763-69
39. Kang S, Choi S-H, Kang M-S, Kim J-Y, Kim H-S, Hyeon T and Sung Y-E 2008 Nanorod-based dye-sensitized solar cells with improved charge collection efficiency Adv. Mater. 20 54-8
40. Jung Y H, Park K-H, Oh J S, Kim D-H and Hong C K 2013 Effect of TiO2 rutile nanorods on the photoelectrodes of dye-sensitized solar cells Nanoscale Res. Lett. 8 37
41. Guo W, Xu C, Wang X, Wang S, Pan C, Lin C and Wang Z L 2012 Rectangular bunched rutile TiO2 nanorod arrays grown on carbon fiber for dye-sensitized solar cells J. Am. Chem. Soc. 134 4437-41
42. Kiejna A, Pabisiak T and Gao S W 2006 The energetics and structure of rutile TiO2 (1 1 0) J. Phys.: Condens. Matter 18 4207
43. Lindsay R, Wander A, Ernst A, Montanari B, Thornton G and Harrison N M 2005 Revisiting the surface structure of TiO2(1 1 0): a quantitative low-energy electron diffraction study Phys. Rev. Lett. 94 246102
44. Onishi H and Iwasawa Y 1994 Reconstruction of TiO2 (1 1 0) surface: STM study with atomic-scale resolution Surf. Sci. 313 L783-9
45. Nunzi F and De Angelis F 2011 DFT investigations of formic acid adsorption on single-wall TiO2 nanotubes: effect of the surface curvature J. Phys. Chem. C 115 2179-86
46. Bates S, Kresse G and Gillan M 1998 The adsorption and dissociation of ROH molecules on TiO2 (1 1 0) Surf. Sci. 409 336-49
47. Luschtinetz R, Frenzel J, Milek T and Seifert G 2009 Adsorption of phosphonic acid at the TiO2 anatase (1 0 1) and rutile (1 1 0) surfaces J. Phys. Chem. C 113 5730-40
48. Nilsing M, Lunell S, Persson P and Ojamäe L 2005 Phosphonic acid adsorption at the TiO2 anatase (1 0 1) surface investigated by periodic hybrid HF-DFT computations Surf. Sci. 582 49-60
49. Ambrosio F, Martsinovich N and Troisi A 2012 what is the best anchoring group for a dye in a dye-sensitized solar cell? J.Phys. Chem. Lett. 3 1531-5
50. Popova G, Andrushkevich T, Chesalov Y and Stoyanov E 2000 In situ FTIR study of the adsorption of formaldehyde, formic acid, and methyl formiate at the surface of TiO2 (anatase) Kinetics Catal. 41 805-11
51. Käckell P and Terakura K 2000 Dissociative adsorption of formic acid and diffusion of formate on the TiO2 (1 1 0) surface: the role of hydrogen Surf. Sci. 461 191-8
52. Rotzinger F P, Kesselman-Truttmann J M, Hug S J, Shklover V and Grätzel M 2004 Structure and vibrational spectrum of formate and acetate adsorbed from aqueous solution onto the TiO2 rutile (1 1 0) surface J. Phys. Chem. B 108 5004-17
53. Herman G S, Sievers M R and Gao Y 2000 Structure determination of the two-domain TiO2(0 0 1) surface Phys. Rev. Lett. 84 3354-7
54. Yang H G, Sun C H, Qiao S Z, Zou G, Liu J, Smith S C, Cheng H M and Lu G Q 2007 Anatase TiO2 single crystals with a large percentage of reactive facets Nature 453 638-41
55. Selcuk S and Selloni A 2013 Surface structure and reactivity of anatase TiO2 crystals with dominant {0 0 1} facets J. Phys. Chem. C 117 6358-62
56. Hara K, Sato T, Katoh R, Furube A, Ohga Y, Shinpo A, Suga S, Sayama K, Sugihara H and Arakawa H 2003 Molecular design of coumarin dyes for efficient dye-sensitized solar cells J. Phys. Chem. B 107 597-606
57. Frontiera R R, Dasgupta J and Mathies R A 2009 Probing interfacial electron transfer in coumarin 343 sensitized TiO2 nanoparticles with femtosecond stimulated Raman J. Am. Chem. Soc. 131 15630-2
58. Sanchez-de Armas R, San Miguel M A, Oviedo J and Sanz J F 2012 Coumarin derivatives for dye sensitized solar cells: a TD-DFT study Phys. Chem. Chem. Phys. 14 225-33
59. Oviedo M B, Zarate X, Negre C F A, Schott E, Arratia-Pérez R and Sánchez C G 2012 Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO2 solar cells J. Phys. Chem. Lett. 3 2548-55
60. Perdew J P and Levy M 1983 Physical content of the exact Kohn-Sham orbital energies: band gaps and derivative discontinuities Phys. Rev. Lett. 51 1884-7
61. Nilsing M, Persson P and Ojamäe L 2005 Anchor group influence on molecule-metal oxide interfaces: periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid Chem. Phys. Lett. 415 375-80
62. Ernstorfer R, Gundlach L, Felber S, Storck W, Eichberger R and Willig F 2006 Role of molecular anchor groups in molecule-to-semiconductor electron transfer J. Phys. Chem. B 110 25383-91
63. Brennan B J, Llansola Portoles M J, Liddell P A, Moore T A, Moore A L and Gust D 2013 Comparison of silatrane, phosphonic acid, and carboxylic acid functional groups for attachment of porphyrin sensitizers to TiO2 in photoelectrochemical cells Phys. Chem. Chem. Phys. 15 16605-14
64. Brewster T P, Konezny S J, Sheehan S W, Martini L A, Schmuttenmaer C A, Batista V S and Crabtree R H 2013 Hydroxamate anchors for improved photoconversion in dye-sensitized solar cells Inorg. Chem. 52 6752-64
65. Sodeyama K, Sumita M, O'Rourke C, Terranova U, Islam A, Han L, Bowler D R and Tateyama Y 2012 Protonated carboxyl anchor for stable adsorption of Ru N749 dye (black dye) on a TiO2 anatase (1 0 1) surface J. Phys. Chem. Lett. 3 472-7
66. Bowler D and O'Rourke C 2014 DSSC, (Anchoring Groups)