Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation

Journal of the American Chemical Society

Volumn 138, Issue 11, 2016, Pages 3884-3890

  Long, Run ^a,b   Liu, Jin ^c   Prezhdo, Oleg V ^d  

^a BEIJING NORMAL UNIVERSITY   (China)

^b UNIVERSITY COLLEGE DUBLIN   (Ireland)

^c University of Rochester   (United States)

^d UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHLORINE; DEGREES OF FREEDOM (MECHANICS); DENSITY FUNCTIONAL THEORY; ELECTRON-PHONON INTERACTIONS; ENERGY DISSIPATION; ENERGY GAP; EXCITED STATES; GRAIN BOUNDARIES; IODINE; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; PEROVSKITE; PEROVSKITE SOLAR CELLS; PHONONS; SEMICONDUCTOR DOPING; SOLAR CELLS; WAVE FUNCTIONS;

ATOMISTIC SIMULATIONS; ELECTRON PHONON COUPLINGS; ELECTRON-HOLE RECOMBINATION; ELECTRONIC COHERENCE; ELECTRONIC ENERGY LOSS; EXCITED STATE LIFETIMES; FIRST-PRINCIPLES CALCULATION; HIGHEST OCCUPIED MOLECULAR ORBITAL;

ELECTRONS;

CHLORINE; IODINE; LEAD; METHYLAMMONIUM; METHYLAMMONIUM LEAD IODINE; PEROVSKITE; UNCLASSIFIED DRUG;

ARTICLE; ATOM; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; FOURIER TRANSFORMATION; GRAIN; GRAIN BOUNDARY; HYDROGEN BOND; MOLECULAR DYNAMICS; PHONON; STATIC ELECTRICITY;

EID: 84962129327     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.6b00645     Document Type: Article

References (79)

1. Zhou, H.; Chen, Q.; Li, G.; Luo, S.; Song, T.-b.; Duan, H.-S.; Hong, Z.; You, J.; Liu, Y.; Yang, Y. Science 2014, 345, 542 10.1126/science.1254050
2. Yan, K.; Long, M.; Zhang, T.; Wei, Z.; Chen, H.; Yang, S.; Xu, J. J. Am. Chem. Soc. 2015, 137, 4460 10.1021/jacs.5b00321
3. Lee, M. M.; Teuscher, J.; Miyasaka, T.; Murakami, T. N.; Snaith, H. J. Science 2012, 338, 643 10.1126/science.1228604
4. Liu, D.; Yang, J.; Kelly, T. L. J. Am. Chem. Soc. 2014, 136, 17116 10.1021/ja508758k
5. Im, J.-H.; Luo, J.; Franckevičius, M.; Pellet, N.; Gao, P.; Moehl, T.; Zakeeruddin, S. M.; Nazeeruddin, M. K.; Grätzel, M.; Park, N.-G. Nano Lett. 2015, 15, 2120 10.1021/acs.nanolett.5b00046
6. Gonzalez-Pedro, V.; Juarez-Perez, E. J.; Arsyad, W.-S.; Barea, E. M.; Fabregat-Santiago, F.; Mora-Sero, I.; Bisquert, J. Nano Lett. 2014, 14, 888 10.1021/nl404252e
7. Zuo, L.; Gu, Z.; Ye, T.; Fu, W.; Wu, G.; Li, H.; Chen, H. J. Am. Chem. Soc. 2015, 137, 2674 10.1021/ja512518r
8. Liu, Y.; Hong, Z.; Chen, Q.; Chang, W.; Zhou, H.; Song, T.-B.; Young, E.; Yang, Y.; You, J.; Li, G.; Yang, Y. Nano Lett. 2015, 15, 662 10.1021/nl504168q
9. Edri, E.; Kirmayer, S.; Henning, A.; Mukhopadhyay, S.; Gartsman, K.; Rosenwaks, Y.; Hodes, G.; Cahen, D. Nano Lett. 2014, 14, 1000 10.1021/nl404454h
10. Horváth, E.; Spina, M.; Szekrényes, Z.; Kamarás, K.; Gaal, R.; Gachet, D.; Forró, L. Nano Lett. 2014, 14, 6761 10.1021/nl5020684
11. Jeon, N. J.; Noh, J. H.; Yang, W. S.; Kim, Y. C.; Ryu, S.; Seo, J.; Seok, S. I. Nature 2015, 517, 476 10.1038/nature14133
12. Guo, Z.; Manser, J. S.; Wan, Y.; Kamat, P. V.; Huang, L. Nat. Commun. 2015, 6, 7471 10.1038/ncomms8471
13. Dong, Q.; Fang, Y.; Shao, Y.; Mulligan, P.; Qiu, J.; Cao, L.; Huang, J. Science 2015, 347, 967 10.1126/science.aaa5760
14. Stranks, S. D.; Eperon, G. E.; Grancini, G.; Menelaou, C.; Alcocer, M. J. P.; Leijtens, T.; Herz, L. M.; Petrozza, A.; Snaith, H. J. Science 2013, 342, 341 10.1126/science.1243982
15. Xing, G.; Mathews, N.; Sun, S.; Lim, S. S.; Lam, Y. M.; Grätzel, M.; Mhaisalkar, S.; Sum, T. C. Science 2013, 342, 344 10.1126/science.1243167
16. Zhang, Q.; Ha, S. T.; Liu, X.; Sum, T. C.; Xiong, Q. Nano Lett. 2014, 14, 5995 10.1021/nl503057g
17. Zhu, H.; Fu, Y.; Meng, F.; Wu, X.; Gong, Z.; Ding, Q.; Gustafsson, M. V.; Trinh, M. T.; Jin, S.; Zhu, X. Y. Nat. Mater. 2015, 14, 636 10.1038/nmat4271
18. Wong, A. B.; Lai, M.; Eaton, S. W.; Yu, Y.; Lin, E.; Dou, L.; Fu, A.; Yang, P. Nano Lett. 2015, 15, 5519 10.1021/acs.nanolett.5b02082
19. Jaeger, H. M.; Fischer, S.; Prezhdo, O. V. J. Chem. Phys. 2012, 137, 22A545 10.1063/1.4757100
20. Chen, Y.-S.; Manser, J. S.; Kamat, P. V. J. Am. Chem. Soc. 2015, 137, 974 10.1021/ja511739y
21. Kim, J. H.; Jo, Y.; Kim, J. H.; Jang, J. W.; Kang, H. J.; Lee, Y. H.; Kim, D. S.; Jun, Y.; Lee, J. S. ACS Nano 2015, 9, 11820 10.1021/acsnano.5b03859
22. Song, Z. N.; Watthage, S. C.; Phillips, A. B.; Tompkins, B. L.; Ellingson, R. J.; Heben, M. J. Chem. Mater. 2015, 27, 4612 10.1021/acs.chemmater.5b01017
23. Yin, W.-J.; Shi, T.; Yan, Y. Adv. Mater. 2014, 26, 4653 10.1002/adma.201306281
24. Yin, W.-J.; Chen, H.; Shi, T.; Wei, S.-H.; Yan, Y. Advanced Electronic Materials 2015, 1, 1500044 10.1002/aelm.201500044
25. Bischak, C. G.; Sanehira, E. M.; Precht, J. T.; Luther, J. M.; Ginsberg, N. S. Nano Lett. 2015, 15, 4799 10.1021/acs.nanolett.5b01917
26. de Quilettes, D. W.; Vorpahl, S. M.; Stranks, S. D.; Nagaoka, H.; Eperon, G. E.; Ziffer, M. E.; Snaith, H. J.; Ginger, D. S. Science 2015, 348, 683 10.1126/science.aaa5333
27. Tosun, B. S.; Hillhouse, H. W. J. Phys. Chem. Lett. 2015, 6, 2503 10.1021/acs.jpclett.5b00842
28. Nie, W.; Tsai, H.; Asadpour, R.; Blancon, J.-C.; Neukirch, A. J.; Gupta, G.; Crochet, J. J.; Chhowalla, M.; Tretiak, S.; Alam, M. A.; Wang, H.-L.; Mohite, A. D. Science 2015, 347, 522 10.1126/science.aaa0472
29. Xiao, Z.; Dong, Q.; Bi, C.; Shao, Y.; Yuan, Y.; Huang, J. Adv. Mater. 2014, 26, 6503 10.1002/adma.201401685
30. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997 10.1103/PhysRevLett.52.997
31. Marchioro, A.; Teuscher, J.; Friedrich, D.; Kunst, M.; van de Krol, R.; Moehl, T.; Gratzel, M.; Moser, J.-E. Nat. Photonics 2014, 8, 250 10.1038/nphoton.2013.374
32. Stamplecoskie, K. G.; Manser, J. S.; Kamat, P. V. Energy Environ. Sci. 2015, 8, 208 10.1039/C4EE02988G
33. Yang, Y.; Ostrowski, D. P.; France, R. M.; Zhu, K.; van de Lagemaat, J.; Luther, J. M.; Beard, M. C. Nat. Photonics 2016, 10, 53 10.1038/nphoton.2015.213
34. Yang, Y.; Yang, M. J.; Li, Z.; Crisp, R.; Zhu, K.; Beard, M. C. J. Phys. Chem. Lett. 2015, 6, 4688 10.1021/acs.jpclett.5b02290
35. Liu, J.; Prezhdo, O. V. J. Phys. Chem. Lett. 2015, 6, 4463 10.1021/acs.jpclett.5b02355
36. Jasper, A. W.; Nangia, S.; Zhu, C.; Truhlar, D. G. Acc. Chem. Res. 2006, 39, 101 10.1021/ar040206v
37. Tully, J. C. J. Chem. Phys. 1990, 93, 1061 10.1063/1.459170
38. Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Phys. Rev. Lett. 2005, 95, 163001 10.1103/PhysRevLett.95.163001
39. Fischer, S. A.; Habenicht, B. F.; Madrid, A. B.; Duncan, W. R.; Prezhdo, O. V. J. Chem. Phys. 2011, 134, 024102 10.1063/1.3526297
40. Akimov, A. V.; Prezhdo, O. V. J. Chem. Theory Comput. 2013, 9, 4959 10.1021/ct400641n
41. Akimov, A. V.; Prezhdo, O. V. J. Chem. Theory Comput. 2014, 10, 789 10.1021/ct400934c
42. Prezhdo, O. V. J. Chem. Phys. 1999, 111, 8366 10.1063/1.480178
43. Parandekar, P. V.; Tully, J. C. J. Chem. Phys. 2005, 122, 094102 10.1063/1.1856460
44. Bittner, E. R.; Rossky, P. J. J. Chem. Phys. 1995, 103, 8130 10.1063/1.470177
45. Schwartz, B. J.; Bittner, E. R.; Prezhdo, O. V.; Rossky, P. J. J. Chem. Phys. 1996, 104, 5942 10.1063/1.471326
46. Zhu, C. Y.; Nangia, S.; Jasper, A. W.; Truhlar, D. G. J. Chem. Phys. 2004, 121, 7658 10.1063/1.1793991
47. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: New York, 1995.
48. Long, R.; Prezhdo, O. V. Nano Lett. 2015, 15, 4274 10.1021/nl5046268
49. Long, R.; Prezhdo, O. V. Nano Lett. 2014, 14, 3335 10.1021/nl500792a
50. Long, R.; English, N. J.; Prezhdo, O. V. J. Am. Chem. Soc. 2013, 135, 18892 10.1021/ja408936j
51. Long, R.; English, N. J.; Prezhdo, O. V. J. Am. Chem. Soc. 2012, 134, 14238 10.1021/ja3063953
52. Long, R.; Prezhdo, O. V. J. Am. Chem. Soc. 2011, 133, 19240 10.1021/ja2085806
53. Long, R.; Prezhdo, O. V. J. Am. Chem. Soc. 2014, 136, 4343 10.1021/ja5001592
54. Long, R.; Prezhdo, O. V. ACS Nano 2015, 9, 11143 10.1021/acsnano.5b05843
55. Akimov, A. V.; Asahi, R.; Jinnouchi, R.; Prezhdo, O. V. J. Am. Chem. Soc. 2015, 137, 11517 10.1021/jacs.5b07454
56. Akimov, A. V.; Prezhdo, O. V. J. Am. Chem. Soc. 2014, 136, 1599 10.1021/ja411800n
57. Akimov, A. V.; Muckerman, J. T.; Prezhdo, O. V. J. Am. Chem. Soc. 2013, 135, 8682 10.1021/ja4029395
58. Hyeon-Deuk, K.; Prezhdo, O. V. Nano Lett. 2011, 11, 1845 10.1021/nl200651p
59. Kresse, G.; Furthmüller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169 10.1103/PhysRevB.54.11169
60. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865 10.1103/PhysRevLett.77.3865
61. Blöchl, P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953 10.1103/PhysRevB.50.17953
62. Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Gratzel, M.; De Angelis, F. J. Phys. Chem. C 2013, 117, 13902 10.1021/jp4048659
63. Even, J.; Pedesseau, L.; Jancu, J.-M.; Katan, C. J. Phys. Chem. Lett. 2013, 4, 2999 10.1021/jz401532q
64. Grimme, S. J. Comput. Chem. 2006, 27, 1787 10.1002/jcc.20495
65. Stoumpos, C. C.; Malliakas, C. D.; Kanatzidis, M. G. Inorg. Chem. 2013, 52, 9019 10.1021/ic401215x
66. Mosconi, E.; Quarti, C.; Ivanovska, T.; Ruani, G.; De Angelis, F. Phys. Chem. Chem. Phys. 2014, 16, 16137 10.1039/C4CP00569D
67. Leguy, A. M. A.; Frost, J. M.; McMahon, A. P.; Sakai, V. G.; Kockelmann, W.; Law, C.; Li, X.; Foglia, F.; Walsh, A.; O'Regan, B. C.; Nelson, J.; Cabral, J. T.; Barnes, P. R. F. Nat. Commun. 2015, 6, 7124 10.1038/ncomms8124
68. Bakulin, A. A.; Selig, O.; Bakker, H. J.; Rezus, Y. L. A.; Müller, C.; Glaser, T.; Lovrincic, R.; Sun, Z.; Chen, Z.; Walsh, A.; Frost, J. M.; Jansen, T. L. C. J. Phys. Chem. Lett. 2015, 6, 3663 10.1021/acs.jpclett.5b01555
69. Quarti, C.; Mosconi, E.; Ball, J. M.; D'Innocenzo, V.; Tao, C.; Pathak, S.; Snaith, H. J.; Petrozza, A.; De Angelis, F. Energy Environ. Sci. 2016, 9, 155 10.1039/C5EE02925B
70. Umebayashi, T.; Asai, K.; Kondo, T.; Nakao, A. Phys. Rev. B: Condens. Matter Mater. Phys. 2003, 67, 155405 10.1103/PhysRevB.67.155405
71. Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. J. Phys. Chem. C 2013, 117, 13902 10.1021/jp4048659
72. Umari, P.; Mosconi, E.; De Angelis, F. Sci. Rep. 2014, 4, 4467 10.1038/srep04467
73. Brivio, F.; Butler, K. T.; Walsh, A.; van Schilfgaarde, M. Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 155204 10.1103/PhysRevB.89.155204
74. Quarti, C.; Grancini, G.; Mosconi, E.; Bruno, P.; Ball, J. M.; Lee, M. M.; Snaith, H. J.; Petrozza, A.; Angelis, F. D. J. Phys. Chem. Lett. 2014, 5, 279 10.1021/jz402589q
75. Akimov, A. V.; Prezhdo, O. V. J. Phys. Chem. Lett. 2013, 4, 3857 10.1021/jz402035z
76. Kilina, S. V.; Neukirch, A. J.; Habenicht, B. F.; Kilin, D. S.; Prezhdo, O. V. Phys. Rev. Lett. 2013, 110, 180404 10.1103/PhysRevLett.110.180404
77. Bray, A. J.; Moore, M. A. Phys. Rev. Lett. 1982, 49, 1545 10.1103/PhysRevLett.49.1545
78. Prezhdo, O. V. Phys. Rev. Lett. 2000, 85, 4413 10.1103/PhysRevLett.85.4413
79. Tian, W.; Zhao, C.; Leng, J.; Cui, R.; Jin, S. J. Am. Chem. Soc. 2015, 137, 12458 10.1021/jacs.5b08045