Size effects in the interface level alignment of dye-sensitized TiO 2 clusters

Journal of Physical Chemistry Letters

Volumn 5, Issue 14, 2014, Pages 2395-2401

  Marom, Noa ^a,b   Körzdörfer, Thomas ^c   Ren, Xinguo ^d   Tkatchenko, Alexandre ^e   Chelikowsky, James R ^b  

^a TULANE UNIVERSITY   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c UNIVERSITY OF POTSDAM   (Germany)

^d UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^e FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

DFT; dispersion interactions; dye sensitized solar cell; electronic structure; functional nanostructure; GW approximation; interface engineering; many body dispersion; quantum size effect; van der Waals

Indexed keywords

DISPERSIONS; DYE-SENSITIZED SOLAR CELLS; ELECTRONIC STRUCTURE; NANOSTRUCTURES; PHENOLS; PHOTOELECTROCHEMICAL CELLS; SIZE DETERMINATION; SOLAR CELLS; VAN DER WAALS FORCES;

DFT; DISPERSION INTERACTION; DYE-SENSITIZED SOLAR CELL; FUNCTIONAL NANOSTRUCTURES; GW APPROXIMATION; INTERFACE ENGINEERING; MANY-BODY; QUANTUM SIZE EFFECTS; VAN DER WAALS;

TITANIUM DIOXIDE;

EID: 84904692660     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5008356     Document Type: Article

References (70)

1. Kroemer, H. Nobel Lectures, Physics 1996-2000; World Scientific Publishing Co.: Singapore, 2002.
2. Grätzel, M. Solar Energy Conversion by Dye-Sensitized Photovoltaic Cells Inorg. Chem. 2005, 44, 6841-6851 (Pubitemid 41475956)
3. Grätzel, M. Recent Advances in Sensitized Mesoscopic Solar Cells Acc. Chem. Res. 2009, 42, 1788-1798
4. Hagfeldt, A.; Boschloo, G.; Sun, L. C.; Kloo, L.; Pettersson, H. Dye-Sensitized Solar Cells Chem. Rev. 2010, 110, 6595-6663
5. Grätzel, M.; Janssen, R. A. J.; Mitzi, D. B.; Sargent, E. H. Materials Interface Engineering for Solution-Processed Photovoltaics Nature 2012, 488, 304-312
6. 2 from GW Calculations J. Chem. Phys. 2013, 139, 014709
7. Garcia-Lastra, J. M.; Rostgaard, C.; Rubio, A.; Thygesen, K. S. Polarization-Induced Renormalization of Molecular Levels at Metallic and Semiconducting Surfaces Phys. Rev. B 2009, 80, 245427
8. Garcia-Lastra, J. M.; Rostgaard, C.; Rubio, A.; Thygesen, K. S. Polarization-Induced Renormalization of Molecular Levels at Metallic and Semiconducting Surfaces (vol 80, 245427, 2009) Phys. Rev. B 2010, 81, 049901
9. Garcia-Lastra, J. M.; Thygesen, K. S. Renormalization of Optical Excitations in Molecules Near a Metal Surface Phys. Rev. Lett. 2011, 106, 187402
10. Thygesen, K. S.; Rubio, A. Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes Phys. Rev. Lett. 2009, 102, 046802
11. Freysoldt, C.; Rinke, P.; Scheffler, M. Controlling Polarization at Insulating Surfaces: Quasiparticle Calculations for Molecules Adsorbed on Insulator Films Phys. Rev. Lett. 2009, 103, 056803
12. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces Phys. Rev. Lett. 2006, 97, 216405
13. 2(110) J. Am. Chem. Soc. 2013, 135, 11429-11432
14. Migani, A.; Mowbray, D. J.; Zhao, J.; Petek, H.; Rubio, A. Quasiparticle Level Alignment for Photocatalytic Interfaces J. Chem. Theory Comput. 2014, 10, 2103-2113
15. 2 Clusters Phys. Rev. Lett. 2012, 108, 106801
16. 2 Atomic Clusters: An Ab Initio Study J. Chem. Phys. 2011, 135, 244704
17. 2 Nanostructures with and without B and N Doping J. Phys. Chem. C 2009, 113, 12301-12308
18. 2 Nanowires from Time-Dependent Density Functional Theory Phys. Status Solidi RRL 2011, 5, 259-261
19. Brennan, T. P.; Tanskanen, J. T.; Bakke, J. R.; Nguyen, W. H.; Nordlund, D.; Toney, M. F.; McGehee, M. D.; Sellinger, A.; Bent, S. F. Dynamical Orientation of Large Molecules on Oxide Surfaces and Its Implications for Dye-Sensitized Solar Cells Chem. Mater. 2013, 25, 4354-4363
20. Sai, N.; Leung, K.; Chelikowsky, J. R. Hybrid Density Functional Study of Oligothiophene/ZnO Interface for Photovoltaics Phys. Rev. B 2011, 83, 121309
21. 2 Substrates for Dye-Sensitized Solar Cell Applications J. Phys. Chem. C 2010, 114, 6054-6061
22. De Angelis, F.; Fantacci, S.; Selloni, A.; Grätzel, M.; Nazeeruddin, M. K. Influence of the Sensitizer Adsorption Mode on the Open-Circuit Potential of Dye-Sensitized Solar Cells Nano Lett. 2007, 7, 3189-3195 (Pubitemid 350132951)
23. Nayak, P. K.; Garcia-Belmonte, G.; Kahn, A.; Bisquert, J.; Cahen, D. Photovoltaic Efficiency Limits and Material Disorder Energy Environ. Sci. 2012, 5, 6022-6039
24. Benedict, J. B.; Coppens, P. The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces J. Am. Chem. Soc. 2010, 132, 2938-2944
25. 2 Clusters from Many-Body Perturbation Theory Phys. Rev. B 2011, 84, 245115
26. Blum, V.; Gehrke, R.; Hanke, F.; Havu, P.; Havu, V.; Ren, X.; Reuter, K.; Scheffler, M. Ab Initio Molecular Simulations With Numeric Atom-Centered Orbitals Comput. Phys. Commun. 2009, 180, 2175-2196
27. Havu, V.; Blum, V.; Havu, P.; Scheffler, M. Efficient O(N) Integration for All-Electron Electronic Structure Calculation Using Numeric Basis Functions J. Comput. Phys. 2009, 228, 8367-8379
28. Ren, X.; Sanfilipo, A.; Rinke, P.; Wieferink, J.; Tkatchenko, A.; Reuter, K.; Blum, V.; Scheffler, M. An Accurate Resolution of Identity Approach to Hartree-Fock, Hybrid Functionals, MP2, RPA, and GW with Numeric Atom-Centered Basis Functions New J. Phys. 2012, 14, 053020
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple (vol 77, pg 3865, 1996) Phys. Rev. Lett. 1997, 78, 1396-1396
31. Tkatchenko, A.; Scheffler, M. Accurate Molecular van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
32. Hedin, L. New Method For Calculating 1-Particle Green's Function with Application to the Electron-Gas Problem Phys. Rev. 1965, 139, A796
33. Hybertsen, M. S.; Louie, S. G. Electron Correlation in Semiconductors and Insulators-Band-Gaps and Quasi-Particle Energies Phys. Rev. B 1986, 34, 5390-5413
34. Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density-Functional Versus Many-Body Green's-Function Approaches Rev. Mod. Phys. 2002, 74, 601-659
35. Marom, N.; Caruso, F.; Ren, X.; Hofmann, O. T.; Körzdörfer, T.; Chelikowsky, J. R.; Rubio, A.; Scheffler, M.; Rinke, P. Benchmark of GW Methods for Azabenzenes Phys. Rev. B 2012, 86, 245127
36. Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M. First-Principles Modeling of Localized d States with the GW@LDA+U Approach Phys. Rev. B 2010, 82, 045108
37. Qteish, A.; Rinke, P.; Scheffler, M.; Neugebauer, J. Exact-Exchange-Based Quasiparticle Energy Calculations for the Band Gap, Effective Masses, and Deformation Potentials of ScN Phys. Rev. B 2006, 74, 245208
38. Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M. Combining GW Calculations with Exact-Exchange Density-Functional Theory: An Analysis of Valence-Band Photoemission for Compound Semiconductors New J. Phys. 2005, 7, 126
39. Rinke, P.; Qteish, A.; Neugebauer, J.; Scheffler, M. Exciting Prospects for Solids: Exact-Exchange Based Functionals Meet Quasiparticle Energy Calculations Phys. Status Solidi B 2008, 245, 929-945
40. Rinke, P.; Scheffler, M.; Qteish, A.; Winkelnkemper, M.; Bimberg, D.; Neugebauer, J. Band Gap and Band Parameters of InN and GaN from Quasiparticle Energy Calculations Based on Exact-Exchange Density-Functional Theory Appl. Phys. Lett. 2006, 89, 161919
41. Fuchs, F.; Bechstedt, F. Indium-Oxide Polymorphs from First Principles: Quasiparticle Electronic States Phys. Rev. B 2008, 77, 155107
42. Rodl, C.; Fuchs, F.; Furthmuller, J.; Bechstedt, F. Quasiparticle Band Structures of the Antiferromagnetic Transition-Metal Oxides MnO, FeO, CoO, and NiO Phys. Rev. B 2009, 79, 235114
43. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B 1981, 23, 5048-5079
44. Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. When to Trust Photoelectron Spectra from Kohn-Sham Eigenvalues: The Case of Organic Semiconductors Phys. Rev. B 2009, 79, 201205
45. Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. When to Trust Photoelectron Spectra from Kohn-Sham Eigenvalues: The Case of Organic Semiconductors (vol 79, 201205, 2009) Phys. Rev. B 2010, 82, 129903
46. Körzdörfer, T. On the Relation Between Orbital-Localization and Self-Interaction Errors in the Density Functional Theory Treatment of Organic Semiconductors J. Chem. Phys. 2011, 134, 094111
47. 0 Calculations Phys. Rev. B 2011, 84, 195143
48. Salomon, E.; Amsalem, P.; Marom, N.; Vondracek, M.; Kronik, L.; Koch, N.; Angot, T. Electronic Structure of CoPc Adsorbed on Ag(100): Evidence for Molecule-Substrate Interaction Mediated by Co 3d Orbitals Phys. Rev. B 2013, 87, 075407
49. Atalla, V.; Yoon, M.; Caruso, F.; Rinke, P.; Scheffler, M. Hybrid Density Functional Theory Meets Quasiparticle Calculations: A Consistent Electronic Structure Approach Phys. Rev. B 2013, 88, 165122
50. 0 Demonstrated for Molecules Phys. Rev. B 2012, 86, 041110(R)
51. Karolewski, A.; Kronik, L.; Kümmel, S. Using Optimally Tuned Range Separated Hybrid Functionals in Ground-State Calculations: Consequences and Caveats J. Chem. Phys. 2013, 138, 204115
52. Himmetoglu, B.; Floris, A.; de Gironcoli, S.; Cococcioni, M. Hubbard-corrected DFT Energy Functionals: The LDA+U Description of Correlated Systems Int. J. Quantum Chem. 2014, 114, 14
53. Dabo, I.; Ferretti, A.; Poilvert, N.; Li, Y. L.; Marzari, N.; Cococcioni, M. Koopmans' Condition for Density-Functional Theory Phys. Rev. B 2010, 82, 115121 ]. Such comparisons are justified under the assumprion that the system dependent parameters reflect a physical property of the system. In this case, the amount of EXX in the CSP is inversely related to the extent of screening
54. 2 Crystalline Phases Phys. Rev. B 2010, 82, 045207
55. 2 Phys. Rev. B 2010, 82, 085203
56. van Schilfgaarde, M.; Kotani, T.; Faleev, S. Quasiparticle Self-Consistent GW Theory Phys. Rev. Lett. 2006, 96, 226402
57. 2 Band Structures Phys. Rev. B 2008, 77, 195112
58. Jain, M.; Chelikowsky, J. R.; Louie, S. G. Reliability of Hybrid Functionals in Predicting Band Gaps Phys. Rev. Lett. 2011, 107, 216806 ]. In some cases the underestimated gaps obtained with hybrid DFT functionals may fortuitously agree with measured optical gaps.
59. Sato, N.; Seki, K.; Inokuchi, H. Ultraviolet Photoelectron Spectra of Tetrahalogeno-p-benzoquinones and Hexahalogenobenzenes in the Solid State J. Chem. Soc., Faraday Trans. 2 1981, 77, 47-53
60. Hill, I. G.; Kahn, A.; Soos, Z. G.; Pascal, J. R. A. Charge-Separation Energy in Films of π-Conjugated Organic Molecules Chem. Phys. Lett. 2000, 327, 181-188
61. Tkatchenko, A.; DiStasio, R. A., Jr.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van der Waals Interactions Phys. Rev. Lett. 2012, 108, 236402
62. Schatschneider, B.; Liang, J.-J.; Reilly, A. M.; Marom, N.; Zhang, G.-X.; Tkatchenko, A. Electrodynamic Response and Stability of Molecular Crystals Phys. Rev. B 2013, 87, 060104
63. Duncan, W. R.; Prezhdo, O. V. Electronic Structure and Spectra of Catechol and Alizarin in the Gas Phase and Attached to Titanium J. Phys. Chem. B 2005, 109, 365-373 (Pubitemid 40120982)
64. 2 Annu. Rev. Phys. Chem. 2007, 58, 143-184 (Pubitemid 46877588)
65. Gundlach, L.; Ernstorfer, R.; Willig, F. Ultrafast Interfacial Electron Transfer from the Excited State of Anchored Molecules into a Semiconductor Prog. Surf. Sci. 2007, 82, 355-377 (Pubitemid 46795503)
66. Prezhdo, O. V.; Duncan, W. R.; Prezhdo, V. V. Photoinduced Electron Dynamics at the Chromophore-Semiconductor Interface: A Time-Domain Ab Initio Perspective Prog. Surf. Sci. 2009, 84, 30-68
67. Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Rajh, T.; Thurnauer, M. C. Computational Studies of Catechol and Water Interactions with Titanium Oxide Nanoparticles J. Phys. Chem. B 2003, 107, 11419-11427
68. 2 Clusters and Nanocrystals Int. J. Quantum Chem. 2006, 106, 3214-3234 (Pubitemid 44726702)
69. 2 Nanoparticles J. Phys. Chem. B 2000, 104, 10348-10351
70. Snoeberger, R. C.; Young, K. J.; Tang, J.; Allen, L. J.; Crabtree, R. H.; Brudvig, G. W.; Coppens, P.; Batista, V. S.; Benedict, J. B. Interfacial Electron Transfer into Functionalized Crystalline Polyoxotitanate Nanoclusters J. Am. Chem. Soc. 2012, 134, 8911-8917