Photo-induced charge separation across the graphene-TiO 2 interface is faster than energy losses: A time-domain ab initio analysis

Journal of the American Chemical Society

Volumn 134, Issue 34, 2012, Pages 14238-14248

  Long, Run ^a,b   English, Niall J ^b   Prezhdo, Oleg V ^a  

^a UNIVERSITY OF ROCHESTER   (United States)

^b UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO ANALYSIS; BENDING VIBRATIONS; BOND-STRETCHING; CHARGE SEPARATIONS; ELECTRON CARRIER; ELECTRON HOLE; ELECTRON PHONON; ELECTRON TRANSFER; ELECTRON-PHONON RELAXATION; ELECTRONIC COUPLING; ENERGY RELAXATION; ENERGY RELAXATION PROCESS; EXPERIMENTAL DATA; HIGH FREQUENCY HF; HOLE CONDUCTOR; INTERFACIAL CHARGE; NON-ADIABATIC COUPLING; NON-ADIABATIC TRANSITIONS; NONADIABATIC MOLECULAR DYNAMICS; OUT-OF-PLANE; PHOTO-INDUCED ELECTRON TRANSFER; PHOTOCATALYTIC DEVICES; PHOTOEXCITED STATE; PHOTOINDUCED CHARGE SEPARATION; PHOTOVOLTAIC; PHOTOVOLTAIC APPLICATIONS; PHOTOVOLTAICS; THEORETICAL RESULT; TIME DOMAIN; TIME-SCALES; TIO; ULTRA-FAST; VISIBLE LIGHT;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRON INJECTION; ELECTRON TRANSITIONS; ELECTRON-PHONON INTERACTIONS; ENERGY DISSIPATION; MOLECULAR DYNAMICS; RELAXATION PROCESSES; TITANIUM DIOXIDE;

GRAPHENE;

GRAPHENE; TITANIUM DIOXIDE;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ELECTROLYSIS; ELECTRON TRANSPORT; ENERGY TRANSFER; LIGHT; MOLECULAR DYNAMICS; PHONON; REACTION TIME;

EID: 84865663002     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3063953     Document Type: Article

References (90)

1. Adv. Funct. Mater. 2009, 19, 3638
2. Hoffmann, M. R.; Martin, S. T.; Choi, W.; Bahnemann, D. W. Chem. Rev. 1995, 95, 69
3. Fujishima, A.; Honda, K. Nature 1972, 238, 37
4. Asahi, R.; Morikawa, T.; Ohwaki, T.; Aoki, K.; Taga, Y. Science 2001, 293, 269
5. Khan, S. U. M.; Al-Shahry, M.; Ingler, W. B. Science 2002, 297, 2243
6. Diebold, U. Surf. Sci. Rep. 2003, 48, 53
7. Carp, O.; Huisman, C. L.; Reller, A. Prog. Solid State Chem. 2004, 32, 33
8. Fujishima, A.; Zhang, X.; Tryk, D. A. Surf. Sci. Rep. 2008, 63, 515
9. Pan, L.; Zou, J.-J.; Zhang, X.; Wang, L. J. Am. Chem. Soc. 2011, 133, 10000
10. Wang, Y.; Li, L.; Yang, K.; Samuelson, L. A.; Kumar, J. J. Am. Chem. Soc. 2007, 129, 7238
11. Kongkanand, A.; Tvrdy, K.; Takechi, K.; Kuno, M.; Kamat, P. V. J. Am. Chem. Soc. 2008, 130, 4007
12. Wang, H.; Miyauchi, M.; Ishikawa, Y.; Pyatenko, A.; Koshizaki, N.; Li, Y.; Li, L.; Li, X.; Bando, Y.; Golberg, D. J. Am. Chem. Soc. 2011, 133, 19102
13. Zhang, L.; Diao, S.; Nie, Y.; Yan, K.; Liu, N.; Dai, B.; Xie, Q.; Reina, A.; Kong, J.; Liu, Z. J. Am. Chem. Soc. 2011, 133, 2706
14. Woan, K.; Pyrgiotakis, G.; Sigmund, W. Adv. Mater. 2009, 21, 2233
15. Kongkanand, A.; Martínez Domínguez, R.; Kamat, P. V. Nano Lett. 2007, 7, 676
16. Williams, G.; Seger, B.; Kamat, P. V. ACS Nano 2008, 2, 1487
17. Zhang, H.; Lv, X.; Li, Y.; Wang, Y.; Li, J. ACS Nano 2009, 4, 380
18. Manga, K. K.; Zhou, Y.; Yan, Y.; Loh, K. P. Adv. Funct. Mater. 2009, 19, 3638
19. Zhang, X.-Y.; Li, H.-P.; Cui, X.-L.; Lin, Y. J. Mater. Chem. 2010, 20, 2801
20. Tung, V. C.; Kim, J.; Cote, L. J.; Huang, J. J. Am. Chem. Soc. 2011, 133, 9262
21. Li, Q.; Guo, B.; Yu, J.; Ran, J.; Zhang, B.; Yan, H.; Gong, J. R. J. Am. Chem. Soc. 2011, 133, 10878
22. Iwase, A.; Ng, Y. H.; Ishiguro, Y.; Kudo, A.; Amal, R. J. Am. Chem. Soc. 2011, 133, 11054
23. Gupta, V.; Chaudhary, N.; Srivastava, R.; Sharma, G. D.; Bhardwaj, R.; Chand, S. J. Am. Chem. Soc. 2011, 133, 9960
24. Stoller, M. D.; Park, S.; Zhu, Y.; An, J.; Ruoff, R. S. Nano Lett. 2008, 8, 3498
25. Balandin, A. A.; Ghosh, S.; Bao, W.; Calizo, I.; Teweldebrhan, D.; Miao, F.; Lau, C. N. Nano Lett. 2008, 8, 902
26. Bolotin, K. I.; Sikes, K. J.; Jiang, Z.; Klima, M.; Fudenberg, G.; Hone, J.; Kim, P.; Stormer, H. L. Solid State Commun. 2008, 146, 351
27. Murphy, A. B. Sol. Energy Mater. Sol. Cells 2007, 91, 1326
28. Huang, L. B.; Hartland, G. V.; Chu, L. Q.; Luxmi; Feenstra, R. M.; Lian, C. X.; Tahy, K.; Xing, H. L. Nano Lett. 2010, 10, 1308
29. Gao, B.; Hartland, G.; Fang, T.; Kelly, M.; Jena, D.; Xing, H. L.; Huang, L. B. Nano Lett. 2011, 11, 3184
30. ORegan, B.; Grätzel, M. Nature 1991, 353, 737
31. Grätzel, M. Nature 2001, 414, 338
32. Grätzel, M. Inorg. Chem. 2005, 44, 6841
33. Bisquert, J.; Cahen, D.; Hodes, G.; Rühle, S.; Zaban, A. J. Phys. Chem. B 2004, 108, 8106
34. Nazeeruddin, M. K.; Bessho, T.; Cevey, L.; Ito, S.; Klein, C.; De Angelis, F.; Fantacci, S.; Comte, P.; Liska, P.; Imai, H.; Grätzel, M. J. Photochem. Photobiol., A 2007, 185, 331
35. Asbury, J. B.; Hao, E.; Wang, Y.; Ghosh, H. N.; Lian, T. J. Phys. Chem. B 2001, 105, 4545
36. Huber, R.; Moser, J.-E.; Grätzel, M.; Wachtveitl, J. J. Phys. Chem. B 2002, 106, 6494
37. Zhu, X. Y. J. Phys. Chem. B 2004, 108, 8778
38. Schwarz, O.; van Loyen, D.; Jockusch, S.; J. Turro, N.; Dürr, H. J. Photochem. Photobiol., A 2000, 132, 91
39. Asbury, J. B.; Ellingson, R. J.; Ghosh, H. N.; Ferrere, S.; Nozik, A. J.; Lian, T. J. Phys. Chem. B 1999, 103, 3110
40. Rego, L. G. C.; Batista, V. S. J. Am. Chem. Soc. 2003, 125, 7989
41. Abuabara, S. G.; Rego, L. G. C.; Batista, V. S. J. Am. Chem. Soc. 2005, 127, 18234
42. Kondov, I.; Wang, H. B.; Thoss, M. Int. J. Quantum Chem. 2006, 106, 1291
43. Li, J. R.; Kondov, I.; Wang, H. B.; Thoss, M. J. Phys. Chem. C 2010, 114, 18481
44. Duncan, W. R.; Stier, W. M.; Prezhdo, O. V. J. Am. Chem. Soc. 2005, 127, 7941
45. Duncan, W. R.; Prezhdo, O. V. J. Am. Chem. Soc. 2008, 130, 9756
46. Prezhdo, O. V.; Duncan, W. R.; Prezhdo, V. V. Acc. Chem. Res. 2008, 41, 339
47. Duncan, W. R.; Prezhdo, O. V. Annu. Rev. Phys. Chem. 2007, 58, 143
48. Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Phys. Rev. Lett. 2005, 95 163001
49. Fischer, S. A.; Habenicht, B. F.; Madrid, A. B.; Duncan, W. R.; Prezhdo, O. V. J. Chem. Phys. 2011, 134 024102
50. Habenicht, B. F.; Prezhdo, O. V. Phys. Rev. Lett. 2008, 100 197402
51. Fischer, S. A.; Duncan, W. R.; Prezhdo, O. V. J. Am. Chem. Soc. 2009, 131, 15483
52. Long, R.; Prezhdo, O. V. J. Am. Chem. Soc. 2011, 133, 19240
53. Tully, J. C. J. Chem. Phys. 1990, 93, 1061
54. Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657
55. Parandekar, P. V.; Tully, J. C. J. Chem. Phys. 2005, 122 094102
56. Li, X.; Tully, J. C.; Schlegel, H. B.; Frisch, M. J. J. Chem. Phys. 2005, 123 084106
57. Baer, R.; Neuhauser, D. J. Chem. Phys. 2004, 121, 9803
58. Tretiak, S.; Igumenshchev, K.; Chernyak, V. Phys. Rev. B 2005, 71 033201
59. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133
60. Duncan, W. R.; Craig, C. F.; Prezhdo, O. V. J. Am. Chem. Soc. 2007, 129, 8528
61. Isborn, C. M.; Li, X. S.; Tully, J. C. J. Chem. Phys. 2007, 126 134307
62. Stier, W.; Duncan, W. R.; Prezhdo, O. V. Adv. Mater. 2004, 16, 240
63. Bao, H.; Habenicht, B. F.; Prezhdo, O. V.; Ruan, X. L. Phys. Rev. B 2009, 79 235306
64. Algar, W. R.; Wegner, D.; Huston, A. L.; Blanco-Canosa, J. B.; Stewart, M. H.; Armstrong, A.; Dawson, P. E.; Hildebrandt, N.; Medintz, I. L. J. Am. Chem. Soc. 2012, 134, 1876
65. Du, A.; Smith, S. C. J. Phys. Chem. Lett. 2010, 2, 73
66. Du, A.; Ng, Y. H.; Bell, N. J.; Zhu, Z.; Amal, R.; Smith, S. C. J. Phys. Chem. Lett. 2011, 2, 894
67. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169
68. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558
69. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
70. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
71. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
72. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505
73. Calzado, C. J.; Hernández, N. C.; Sanz, J. F. Phys. Rev. B 2008, 77 045118
74. Leforestier, C.; Bisseling, R. H.; Cerjan, C.; Feit, M. D.; Friesner, R.; Guldberg, A.; Hammerich, A.; Jolicard, G.; Karrlein, W.; Meyer, H. D.; Lipkin, N.; Roncero, O.; Kosloff, R. J. Comput. Phys. 1991, 94, 59
75. Fuentes-Cabrera, M.; Baskes, M. I.; Melechko, A. V.; Simpson, M. L. Phys. Rev. B 2008, 77 035405
76. Nilsson, L.; Andersen, M.; Bjerre, J.; Balog, R.; Hammer, B.; Hornekaer, L.; Stensgaard, I. Surf. Sci. 2012, 606, 464
77. Cockayne, E.; Rutter, G. M.; Guisinger, N. P.; Crain, J. N.; First, P. N.; Stroscio, J. A. Phys. Rev. B 2011, 83 195425
78. Liu, Y.; Zou, X.; Yakobson, B. I. ACS Nano 2012, 10.1021/nn302099q
79. Rutter, G. M.; Crain, J. N.; Guisinger, N. P.; Li, T.; First, P. N.; Stroscio, J. A. Science 2007, 317, 219
80. Cretu, O.; Krasheninnikov, A. V.; Rodriguez-Manzo, J. A.; Sun, L. T.; Nieminen, R. M.; Banhart, F. Phys. Rev. Lett. 2010, 105 196102
81. Casiraghi, C.; Hartschuh, A.; Qian, H.; Piscanec, S.; Georgi, C.; Fasoli, A.; Novoselov, K. S.; Basko, D. M.; Ferrari, A. C. Nano Lett. 2009, 9, 1433
82. Ferrari, A. C.; Robertson, J. Phys. Rev. B 2000, 61, 14095
83. Mazza, T.; Barborini, E.; Piseri, P.; Milani, P.; Cattaneo, D.; Li Bassi, A.; Bottani, C. E.; Ducati, C. Phys. Rev. B 2007, 75 045416
84. Swamy, V. Phys. Rev. B 2008, 77 195414
85. Guo, X.-Y.; Xu, D.-P.; Ding, Z.-H.; Su, W.-H. Chin. Phys. Lett. 2006, 23, 1645
86. Kamat, P. V. J. Phys. Chem. Lett. 2010, 1, 520
87. Jung, N.; Kim, N.; Jockusch, S.; Turro, N. J.; Kim, P.; Brus, L. Nano Lett. 2009, 9, 4133
88. Li, Q.; Guo, B. D.; Yu, J. G.; Ran, J. R.; Zhang, B. H.; Yan, H. J.; Gong, J. R. J. Am. Chem. Soc. 2011, 133, 10878
89. Zhang, L. M.; Diao, S. O.; Nie, Y. F.; Yan, K.; Liu, N.; Dai, B. Y.; Xie, Q.; Reina, A.; Kong, J.; Liu, Z. F. J. Am. Chem. Soc. 2011, 133, 2706
90. Crowther, A. C.; Ghassaei, A.; Jung, N.; Brus, L. E. ACS Nano 2012, 6, 1865