Fast energy relaxation by trap states decreases electron mobility in TiO2 nanotubes: Time-domain Ab initio analysis

Journal of Physical Chemistry Letters

Volumn 5, Issue 10, 2014, Pages 1642-1647

  Guo, Zhenyu ^a   Prezhdo, Oleg V ^b   Hou, Tingjun ^a   Chen, Xue ^a   Lee, Shuit Tong ^a   Li, Youyong ^a  

^a SOOCHOW UNIVERSITY   (China)

^b UNIVERSITY OF ROCHESTER   (United States)

Author keywords

charge transport; energy relaxation; nonadiabatic dynamics; time domain density functional theory

Indexed keywords

CHARGE TRANSFER; ENERGY DISSIPATION; MOLECULAR DYNAMICS; OXYGEN VACANCIES; TITANIUM DIOXIDE;

ELECTRO-CHEMICAL ANODIZATION; ELECTRON PHONON COUPLINGS; ENERGY RELAXATION; NON-ADIABATIC DYNAMICS; NONADIABATIC MOLECULAR DYNAMICS; RESEARCH AND APPLICATION; TIME DOMAIN; TIO;

NANOTUBES;

EID: 84901004997     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz500565v     Document Type: Article

References (57)

1. Peter, L. M. The Gratzel Cell: Where Next? J. Phys. Chem. Lett. 2011, 2 (15) 1861-1867
2. 2 Films Nature 1991, 353 (6346) 737-740
3. Gratzel, M. Recent Advances in Sensitized Mesoscopic Solar Cells Acc. Chem. Res. 2009, 42 (11) 1788-1798
4. Hagfeldt, A.; Boschloo, G.; Sun, L. C.; Kloo, L.; Pettersson, H. Dye-Sensitized Solar Cells Chem. Rev. 2010, 110 (11) 6595-6663
5. Gratzel, M. Dye-Sensitized Solar Cells J. Photochem. Photobiol., C 2003, 4 (2) 145-153
6. Yella, A.; Lee, H. W.; Tsao, H. N.; Yi, C. Y.; Chandiran, A. K.; Nazeeruddin, M. K.; Diau, E. W. G.; Yeh, C. Y.; Zakeeruddin, S. M.; Gratzel, M. Porphyrin-Sensitized Solar Cells with Cobalt (II/III)-Based Redox Electrolyte Exceed 12% Efficiency Science 2011, 334 (6056) 629-634
7. Burschka, J.; Pellet, N.; Moon, S. J.; Humphry-Baker, R.; Gao, P.; Nazeeruddin, M. K.; Gratzel, M. Sequential Deposition As a Route to High-Performance Perovskite-Sensitized Solar Cells Nature 2013, 499 (7458) 316-319
8. 2 Nanotube Arrays: Transport, Trapping, And Transfer of Electrons J. Am. Chem. Soc. 2008, 130 (40) 13364-13372
9. 2 Semiconductor Surfaces Chem. Soc. Rev. 2009, 38 (1) 115-164
10. Turner, G. M.; Beard, M. C.; Schmuttenmaer, C. A. Carrier Localization and Cooling in Dye-Sensitized Nanocrystalline Titanium Dioxide J. Phys. Chem. B 2002, 106 (45) 11716-11719
11. Gentilini, D.; Gagliardi, A.; Maur, M. A. D.; Vesce, L.; D'Ercole, D.; Brown, T. M.; Reale, A.; Di Carlo, A. Correlation between Cell Performance and Physical Transport Parameters in Dye Solar Cells J. Phys. Chem. C 2012, 116 (1) 1151-1157
12. Cai, J. H.; Han, L. Y. Theoretical Investigation on Interfacial- Potential-Limited Diffusion and Recombination in Dye-Sensitized Solar Cells J. Phys. Chem. C 2011, 115 (34) 17154-17162
13. 2 Nanoparticles J. Am. Chem. Soc. 2012, 134 (29) 12028-12042
14. 2 Nanocrystals: Effect of Saturation and Sintering Energy Environ. Sci. 2013, 6 (4) 1221-1229
15. 2 Phys. Rev. B 2012, 86 (19) 195206
16. Gong, D.; Grimes, C. A.; Varghese, O. K.; Hu, W. C.; Singh, R. S.; Chen, Z.; Dickey, E. C. Titanium Oxide Nanotube Arrays Prepared by Anodic Oxidation J. Mater. Res. 2001, 16 (12) 3331-3334
17. 2 Nanotube Anode for Rechargeable Sodium Ion Batteries J. Phys. Chem. Lett. 2011, 2 (20) 2560-2565
18. 2 Nanotube With Negative Strain Energies: A DFT Prediction J. Phys. Chem. Lett. 2010, 1 (19) 2854-2857
19. 2 Nanostructured Materials: Synthesis, Properties, And Applications Adv. Mater. 2006, 18 (21) 2807-2824
20. Zakharova, G. S.; Jahne, C.; Popa, A.; Taschner, C.; Gemming, T.; Leonhardt, A.; Buchner, B.; Klingeler, R. Anatase Nanotubes as an Electrode Material for Lithium-Ion Batteries J. Phys. Chem. C 2012, 116 (15) 8714-8720
21. 2 Nanotubes: Synthesis and Applications Angew. Chem., Int. Ed. 2011, 50 (13) 2904-2939
22. 2 Nanotubes? Lithium Ion Intercalation Can Boost Their Photoelectrochemical Performance ACS Nano 2009, 3 (11) 3437-3446
23. Varghese, O. K.; Paulose, M.; Grimes, C. A. Long Vertically Aligned Titania Nanotubes on Transparent Conducting Oxide for Highly Efficient Solar Cells Nat. Nanotechnol. 2009, 4 (9) 592-597
24. 2 Nanotube Arrays: Fabrication, Material Properties, and Solar Energy Applications Sol. Energy Mater. Sol. Cells 2006, 90 (14) 2011-2075
25. 2 and Water Vapor to Hydrocarbon Fuels Nano Lett. 2009, 9 (2) 731-737
26. 2 Nanotubes Arrays Nano Lett. 2007, 7 (1) 69-74
27. 2 Nanotubes Nat. Nanotechnol. 2010, 5 (11) 769-772
28. Neukirch, A. J.; Guo, Z. Y.; Prezhdo, O. V. Time-Domain Ab Initio Study of Phonon-Induced Relaxation of Plasmon Excitations in a Silver Quantum Dot J. Phys. Chem. C 2012, 116 (28) 15034-15040
29. Tully, J. C. Molecular-Dynamics with Electronic-Transitions J. Chem. Phys. 1990, 93 (2) 1061-1071
30. Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Phys. Rev. Lett. 2005, 95 (16) 163001
31. Fischer, S. A.; Habenicht, B. F.; Madrid, A. B.; Duncan, W. R.; Prezhdo, O. V. Regarding the Validity of the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics via Trajectory Surface Hopping J. Chem. Phys. 2011, 134 (2) 024102
32. 2 J. Am. Chem. Soc. 2007, 129 (27) 8528-8543
33. 2 Surface J. Am. Chem. Soc. 2011, 133 (47) 19240-19249
34. 2 Interface Is Faster than Energy Losses: A Time-Domain ab lnitio Analysis J. Am. Chem. Soc. 2012, 134 (34) 14238-14248
35. Habenicht, B. F.; Prezhdo, O. V. Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width J. Am. Chem. Soc. 2012, 134 (38) 15648-15651
36. Habenicht, B. F.; Prezhdo, O. V. Time-Domain Ab Initio Study of Nonradiative Decay in a Narrow Graphene Ribbon J. Phys. Chem. C 2009, 113 (32) 14067-14070
37. Nelson, T. R.; Prezhdo, O. V. Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study J. Am. Chem. Soc. 2013, 135 (9) 3702-3710
38. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54 (16) 11169-11186
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
40. Blochl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50 (24) 17953-17979
41. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59 (3) 1758-1775
42. Becke, A. D. Density-Functional Thermochemistry 0.3. The Role of Exact Exchange J. Chem. Phys. 1993, 98 (7) 5648-5652
43. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118 (18) 8207-8215
44. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators-Hubbard-U Instead of Stoner-I Phys. Rev. B 1991, 44 (3) 943-954
45. 2 by Introducing Trivalent Titanium. Appl. Phys. Lett. 2013, 102 (17).
46. Yu, X. H.; Hou, T. J.; Li, Y. Y.; Sun, X. H.; Lee, S. T. Effective Band Gap Reduction of Titanium Oxide Semiconductors by Codoping from First-Principles Calculations Int. J. Quantum Chem. 2013, 113 (23) 2546-2553
47. 2 by First-Principles Studies ChemPhysChem 2012, 13 (6) 1514-1521
48. 2 J. Phys. Chem. C 2011, 115 (15) 7562-7572
49. 2(110) Surface. Phys. Rev. Lett. 2010, 105 (14).
50. 2 Single-Crystal Surfaces Using Resonant Photoemission and X-ray Absorption Spectroscopy Phys. Rev. B 2007, 75 (3) 146405
51. Habenicht, B. F.; Prezhdo, O. V. Nonradiative Quenching of Fluorescence in a Semiconducting Carbon Nanotube: A Time-Domain Ab Initio Study. Phys. Rev. Lett. 2008, 100 (19).
52. Balachandran, U.; Eror, N. G. Raman-Spectra of Titanium-Dioxide J. Solid State Chem. 1982, 42 (3) 276-282
53. Ma, R.; Fukuda, K.; Sasaki, T.; Osada, M.; Bando, Y. Structural Features of Titanate Nanotubes/Nanobelts Revealed by Raman, X-ray Absorption Fine Structure and Electron Diffraction Characterizations J. Phys. Chem. B 2005, 109 (13) 6210-6214
54. 2 Core-Shell Nanostructures Phys. Chem. Chem. Phys. 2013, 15 (5) 1488-1496
55. 2 Photocatalysts Suspended in Aqueous Solutions J. Photochem. Photobiol., A 2000, 132 (1-2) 99-104
56. 2 Studied by Photoluminescence Spectroscopy under Weak Excitation Condition Phys. Chem. Chem. Phys. 2010, 12 (26) 7083-7090
57. Englman, R.; Jortner, J. Energy Gap Law for Radiationless Transitions in Large Molecules Mol. Phys. 1970, 18 (2) 145-164