Surface ligands increase photoexcitation relaxation rates in Cdse quantum dots

ACS Nano

Volumn 6, Issue 7, 2012, Pages 6515-6524

  Kilina, Svetlana ^a   Velizhanin, Kirill A ^b   Ivanov, Sergei ^c   Prezhdo, Oleg V ^e   Tretiak, Sergei ^d  

^a NORTH DAKOTA STATE UNIVERSITY   (United States)

^b CENTER FOR NONLINEAR STUDIES   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

^d LOS ALAMOS NATIONAL LABORATORY   (United States)

^e UNIVERSITY OF ROCHESTER   (United States)

Author keywords

electron phonon couplings; excitation relaxation; nanocrystals; phonon bottleneck; surface effects

Indexed keywords

BIOLOGICAL APPLICATIONS; CDSE QUANTUM DOTS; COMPLICATED SURFACE; COMPUTATIONAL RESULTS; CONFINEMENT EFFECTS; ELECTRON PHONON COUPLINGS; EXCITON RELAXATION; LIGAND MOLECULES; NON-ADIABATIC; NON-RADIATIVE RELAXATION; NUCLEAR VIBRATIONS; PHONON-BOTTLENECK; RELAXATION RATES; SEMICONDUCTOR NANOCRYSTALS; SMALL CLUSTERS; SURFACE EFFECT; SURFACE LIGANDS; TIME-DEPENDENT; TRIMETHYLPHOSPHINES;

EXCITONS; LIGANDS; NANOCRYSTALS; PHOTOEXCITATION; SEMICONDUCTOR COUNTERS; SURFACE CHEMISTRY;

SEMICONDUCTOR QUANTUM DOTS;

EID: 84864202536     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn302371q     Document Type: Article

References (73)

1. Frolov, S. V; Bao, Z; Wohlgenannt, M; Vardeny, Z. V. Ultrafast Spectroscopy of Even-Parity States in Pi-Conjugated Polymers Phys. Rev. Lett. 2000, 85, 2196-2199
2. Schaller, R. D; Petruska, M. A; Klimov, V. I. Tunable Near-Infrared Optical Gain and Amplified Spontaneous Emission Using PbSe Nanocrystals J. Phys. Chem. B 2003, 107, 13765-13768
3. Klimov, V. I; Ivanov, S. A; Nanda, J; Achermann, M; Bezel, I; McGuire, J. A; Piryatinski, A. Single-Exciton Optical Gain in Semiconductor Nanocrystals Nature 2007, 447, 441-446 (Pubitemid 46816742)
4. Dahan, M; Levi, S; Luccardini, C; Rostaing, P; Riveau, B; Triller, A. Diffusion Dynamics of Glycine Receptors Revealed by Single-Quantum Dot Tracking Science 2003, 302, 442
5. Gorman, J; Hasko, D. G; Williams, D. A. Charge-Qubit Operation of an Isolated Double Quantum Dot Phys. Rev. Lett. 2005, 95, 090502
6. Coe, S; Woo, W. K; Bawendi, M; Bulovic, V. Electroluminescence from Single Monolayers of Nanocrystals in Molecular Organic Devices Nature 2002, 420, 800
7. Koleilat, G. I; Levina, L; Shukla, H; Myrskog, S. H; Hinds, S; Pattantyus-Abraham, A. G; Sargent, E. H. Efficient, Stable Infrared Photovoltaics Based on Solution-Cast Colloidal Quantum Dots ACS Nano 2008, 2, 833-840
8. Alivisatos, A. P. Semiconductor Clusters, Nanocrystals, and Quantum Dots Science 1996, 271, 933-937 (Pubitemid 126554899)
9. Nozik, A. J. Spectroscopy and Hot Electron Relaxation Dynamics in Semiconductor Quantum Wells and Quantum Dots Annu. Rev. Phys. Chem. 2001, 52, 193
10. Schaller, R. D; Petruska, M. A; Klimov, V. I. Effect of Electronic Structure on Carrier Multiplication Efficiency: Comparative Study of PbSe and CdSe Nanocrystals Appl. Phys. Lett. 2005, 87, 253102
11. McGuire, J. A; Joo, J; Pietryga, J. M; Schaller, R. D; Klimov, V. I. New Aspects of Carrier Multiplication in Semiconductor Nanocrystals Acc. Chem. Res. 2008, 41, 1810-1819
12. Beard, M. C; Knutsen, K. P; Yu, P; Luther, J. M; Song, Q; Metzger, W. K; Ellingson, R. J; Nozik, A. J. Multiple Exciton Generation in Colloidal Silicon Nanocrystals Nano Lett. 2007, 7, 2506-2512 (Pubitemid 47310153)
13. Schaller, R. D; Pietryga, J. M; Klimov, V. I. Carrier Multiplication in InAs Nanocrystal Quantum Dots with an Onset Defined by the Energy Conservation Limit Nano Lett. 2007, 7, 3469-3476 (Pubitemid 350216047)
14. Sambur, J. B; Novet, T; Parkinson, B. A. Multiple Exciton Collection in a Sensitized Photovoltaic System Science 2010, 330, 63-66
15. Semonin, O. E; Luther, J. M; Choi, S; Chen, H.-Y; Gao, J; Nozik, A. J; Beard, M. C. Peak External Photocurrent Quantum Efficiency Exceeding 100% via Meg in a Quantum Dot Solar Cell Science 2011, 334, 1530-1533
16. Zimmerman, P. M; Zhang, Z; Musgrave, C. B. Singlet Fission in Pentacene through Multi-Exciton Quantum States Nature Chem. 2010, 2, 648-652
17. Scholes, G. D; Rumbles, G. Excitons in Nanoscale Systems Nature Mat. 2006, 5, 683-696 (Pubitemid 44320320)
18. Guyot-Sionnest, P; Shim, M; Matranga, C; Hines, M. Intraband Relaxation in CdSe Quantum Dots Phys. Rev. B 1999, 60, R2181
19. Cooney, R. R; Sewall, S. L; Dias, E. A; Sagar, D. M; Anderson, K. E. H; Kambhampati, P. Unified Picture of Electron and Hole Relaxation Pathways in Semiconductor Quantum Dots Phys. Rev. B 2007, 75, 245311-1-14
20. Klimov, V. I. Optical Nonlinearities and Ultrafast Carrier J. Phys. Chem. B 2001, 104, 6112
21. Klimov, V. I; Mikhailvsky, A. A; Xu, S, V; Hollingsworth, J. A; Leatherdale, C. A; Eisler, M.-J; Bawendi, M. G. Optical Gain and Stimulated Emission in Nanocrystal Quantum Dots Science 2000, 290, 314-317
22. Harbold, J. M; Du, H; Krauss, T. D; Cho, K.-S; Murray, C. B; Wise, F. W. Time-Resolved Intraband Relaxation of Strongly Confined Electrons and Holes in Colloidal PbSe Nanocrystals Phys. Rev. B 2005, 72, 195312
23. Cooney, R. R; Sewall, S. L; Anderson, K. E. H; Dias, E. A; Kambhampati, P. Breaking the Phonon Bottleneck for Holes in Semiconductor Quantum Dots Phys. Rev. Lett. 2007, 98, 177403
24. Efros, A. L; Kharchenko, V. A; Rosen, M. Breaking the Phonon Bottleneck in Nanometer Quantum Dots - Role of Auger-Like Processes Solid State Commun. 1995, 93, 281-284
25. Klimov, V. I; Mikhailovsky, A. A; McBranch, D. W; Leatherdale, C. A; Bawendi, M. G. Mechanisms for Intraband Energy Relaxation in Semiconductor Quantum Dots: the Role of Electron-Hole Interactions Phys. Rev. B 2000, 61, R13349
26. Hendry, E; Koeberg, M; Wang, F; Zhang, H; Donega, C. D; Vanmaekelbergh, D; Bonn, M. Direct Observation of Electron-to-Hole Energy Transfer in CdSe Quantum Dots Phys. Rev. Lett. 2006, 96, 057408
27. Guyot-Sionnest, P; Wehrenberg, B; Yu, D. Intraband Relaxation in CdSe Nanocrystals and the Strong Influence of the Surface Ligands J. Chem. Phys. 2005, 123, 074709
28. Pandey, A; Guyot-Sionnest, P. Slow Electron Cooling in Colloidal Quantum Dots Science 2008, 322, 929-932
29. Chen, Y; Vela, J; Htoon, H; Casson, J. L; Werder, D. J; Bussian, D. A; Klimov, V. I; Hollingsworth, J. A. Giant Multishell CdSe Nanocrystal Quantum Dots with Suppressed Blinking J. Am. Chem. Soc. 2008, 130, 5026-5027 (Pubitemid 351537049)
30. Garcia-Santamaria, F; Chen, Y; Vela, J; Schaller, R. D; Hollingsworth, J. A; Klimov, V. I. Suppressed Auger Recombination in Giant Nanocrystals Boosts Optical Gain Performance Nano Lett. 2009, 9, 3482-3488
31. Kambhampati, P. Unraveling the Structure and Dynamics of Excitons in Semiconductor Quantum Dots Acc. Chem. Res. 2011, 44, 1-13
32. Yurs, L. A; Block, S. B; Pakoulev, A. V; Selinsky, R. S; Jin, S; Wright, J. Multiresonant Coherent Multidimensional Electronic Spectroscopy of Colloidal PbSe Quantum Dots J. Phys. Chem. C 2011, 115, 22833-22844
33. Puzder, A; Williamson, A; Zaitseva, N; Galli, G; Manna, L; Alivisatos, A. The Effect of Organic Ligand Binding on the Growth of CdSe Nanoparticles Probed by Ab initio Calculations Nano Lett. 2004, 4, 2361-2365 (Pubitemid 40002369)
34. Puzder, A; Williamson, A. J; Gygi, F; Galli, G. Self-Healing of CdSe Nanoctystals: First-Principles Calculations Phys. Rev. Lett. 2004, 92, 217401
35. Yang, P; Tretiak, S; Masunov, A; Ivanov, S. Quantum Chemistry of the Minimal CdSe Clusters J. Chem. Phys. 2008, 129, 074709
36. Rempel, J. Y; Trout, B. L; Bawendi, M. G; Jensen, K. F. Density Functional Theory Study of Ligand Binding on CdSe (0001), (0001), and (1120) Single Crystal Relaxed and Reconstructed Surfaces: Implications for Nanocrystalline Growth J. Phys. Chem. B 2006, 110, 18007-18016 (Pubitemid 44555474)
37. Frenzel, J; Joswig, J.-O; Sarkar, P; Seifert, G; Springborg, M. The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles Eur. J. Inorg. Chem. 2005, 3585-3596 (Pubitemid 41368710)
38. Yu, M; Fernando, G; Li, R; Papadimitrakopoulos, F; Shi, N; Ramprasad, R. First Principles Study of CdSe Quantum Dots: Stability, Surface Unsaturations, and Experimental Validation Appl. Phys. Lett. 2006, 88, 231910
39. Muljarov, E. A; Takagahara, T; Zimmermann, R. Phonon-Induced Exciton Dephasing in Quantum Dot Molecules Phys. Rev. Lett. 2005, 95, 177405
40. Kamisaka, H; Kilina, S. V; Yamashita, K; Prezhdo, O. V. Ultrafast Vibrationally-Induced Dephasing of Electronic Excitations in PbSe Quantum Dots Nano Lett. 2006, 6, 2295-2300 (Pubitemid 44663821)
41. Kilina, S; Ivanov, S; Tretiak, S. Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters J. Am. Chem. Soc. 2009, 131, 7717-7726
42. Semenov, Y. G; Kim, K. W. Phonon-Mediated Electron-Spin Phase Diffusion in a Quantum Dot Phys. Rev. Lett. 2004, 92, 026601
43. Isborn, C. M; Kilina, S. V; Li, X; Prezhdo, O. V. Generation of Multiple Excitons in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principles Calculations on Small PbSe and CdSe Clusters J. Phys. Chem. C 2008, 112, 18291-18294
44. Kamisaka, H; Kilina, S. V; Yamashita, K; Prezhdo, O. V. Ab initio Study of Temperature and Pressure Dependence of Energy and Phonon-Induced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots J. Phys. Chem. C 2008, 112, 7800-7808
45. Reboredo, F. A; Zunger, A. Surface-Passivation-Induced Optical Changes in Ge Quantum Dots Phys. Rev. B 2001, 63, 235314-235317
46. Fischer, S. A; Crotty, A. M; Kilina, S. V; Ivanov, S. A; Tretiak, S. Passivating Ligand and Solvent Contributions to the Electronic Properties of Semiconductor Nanocrystals Nanoscale 2012, 4, 904-914
47. Albert, V; Ivanov, S; Tretiak, S; Kilina, S. Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology J. Phys. Chem. B 2011, 115, 15793-15800
48. Koposov, A. Y; Cardolaccia, T; Albert, V; Badaeva, E; Kilina, S; Meyer, T. J; Tretiak, S; Sykora, M. Formation of Assemblies Comprising Ru-Polypyridine Complexes and CdSe Nanocrystals Studied by ATR-FTR Spectroscopy and DFT Modeling Langmuir 2011, 27, 8377-8383
49. Kilina, S. V; Craig, C. F; Kilin, D. S; Prezhdo, O. V. Ab initio Time-Domain Study of Phonon-Assisted Relaxation of Charge Carriers in a PbSe Quantum Dot J. Phys. Chem. C 2007, 111, 4871
50. Kilina, S. V; Kilin, D. S; Prezhdo, O. V. Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation ACS Nano 2009, 3, 93-99
51. Schaller, R. D; Pietryga, J. M; Goupalov, S. V; Petruska, M. A; Ivanov, S. A; Klimov, V. I. Breaking the Phonon Bottleneck in Semiconductor Nanocrystals via Multiphonon Emission Induced by Intrinsic Nonadiabatic Interactions Phys. Rev. Lett. 2005, 95, 196401
52. Califano, M; Zunger, A; Franceschetti, A. Efficient Inverse Auger Recombination at Threshold in CdSe Nanocrystals Nano Lett. 2004, 4, 525
53. Wang, L. W; Califano, M; Zunger, A; Franceschetti, A. Pseudopotential Theory of Auger Processes in CdSe Quantum Dots Phys. Rev. Lett. 2003, 91, 056404
54. Velizhanin, K. A; Piryatinski, A. Numerical Study of Carrier Multiplication Pathways in Nanocrystalline and Bulk Form of PbSe Phys. Rev. Lett. 2011, 106, 207401
55. Pijpers, J. J. H; Ulbricht, R; Tielrooij, K. J; Osherov, A; Golan, Y; Delerue, C; Allan, G; Bonn, M. Assessment of Carrier-Multiplication Efficiency in Bulk PbSe and PbS Nature Phys. 2009, 5, 811
56. 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, 163001
57. Evans, C. M; Guo, L; Peterson, J. J; Maccagnano-Zacher, S; Krauss, T. D. Ultrabright PbSe Magic-Sized Clusters Nano Lett. 2008, 8, 2896-2899
58. Kasuya, A; Sivamohan, R; Barnakov, Y. A; Dmitruk, I. M; Nirasawa, T; Romanyuk, V. R; Kumar, V; Mamykin, S. V; Tohji, K; Jeyadevan, B; Shinoda, K; Kudo, T; Terasaki, O; Liu, Z; Belosludov, R. V; Sundararajan, V; Kawazoe, Y. Ultra-Stable Nanoparticles of CdSe Revealed from Mass Spectrometry Nature Mat. 2004, 3, 99-102
59. Winkler, U; Eich, D; Chen, Z. H; Fink, R; Kulkarni, S. K; Umbach, E. Detailed Investigation of CdS Nanoparticle Surfaces by High-Resolution Photoelectron Spectroscopy Chem. Phys. Lett. 1999, 306, 95-102 (Pubitemid 129556345)
60. Sapra, S; Nanda, J; Pietryga, J. M; Hollingsworth, J. A; Sarma, D. D. Unraveling Internal Structures of Highly Luminescent PbSe Nanocrystallites Using Variable-Energy Synchrotron Radiation Photoelectron Spectroscopy J. Phys. Chem. B 2006, 110, 15244-15250 (Pubitemid 44318492)
61. Kudera, S; Zanella, M; Giannini, C; Rizzo, A; Li, Y; Gigli, G; Cingolani, R; Ciccarella, G; Spahl, W; Parak, W. J; Manna, L. Sequential Growth of Magic-Size CdSe Nanocrystals Adv. Mater. 2007, 19, 548-552 (Pubitemid 46942311)
62. Lin, Z; Franceschetti, A; Lusk, M. T. Size Dependence of the Multiple Exciton Generation Rate in CdSe Quantum Dots ACS Nano 2010, 5, 2503
63. Kilina, S. V; Kilin, D. S; Prezhdo, V. V; Prezhdo, O. V. Theoretical Study of Electron-Phonon Relaxation in PbSe and CdSe Quantum Dots: Evidence for Phonon Memory J. Phys. Chem. C 2011, 115, 21641-21651
64. Kresse, G; Furthmüller, J. Efficient Iterative Schemes for Ab initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
65. Perdew, J. P. (1991) Electronic Structure of Solids. (Akademie Verlag, Berlin).
66. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 1999, 41, 7892
67. Tully, J. C. Molecular Dynamics with Electronic Transitions J. Chem. Phys. 1990, 93, 1061
68. Parahdekar, P. V; Tully, J. C. Mixed Quantum-Classical Equilibrium J. Chem. Phys. 2005, 122, 094102
69. Clark, J; Nelson, T; Tretiak, S; Cirmi, G; Lanzani, G. Femtosecond Torsional Relaxation Nature Phys. 2012, 8, 225-231
70. Nelson, T; Fernandez-Aberti, S; Chernyak, V; Roitberg, A. E; Tretiak, S. Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules J. Phys. Chem. B 2011, 115, 5402-5414
71. Duncan, W. R; Prezhdo, O. V. Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2 Annu. Rev. Phys. Chem. 2007, 58, 143-184 (Pubitemid 46877588)
72. Conwell, E. (1967) High Field Transport in Semiconductors. (Academic Press, New York).
73. Klein, M. C; Hache, F; Ricard, D; Flytzanis, C. Size Dependence of Electron-Phonon Coupling in Semiconductor Nanosphere: The Case of CdSe Phys. Rev. B 1990, 42, 11123