Ligand Induced Spectral Changes in CdSe Quantum Dots

ACS Applied Materials and Interfaces

Volumn 7, Issue 35, 2015, Pages 19736-19745

  Azpiroz, Jon M ^a,b   De Angelis, Filippo ^a  

^a CNR   (Italy)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

absorption spectra; carboxylate; CPMD; DFT; electronic structure; phenyl dithiocarbamate

Indexed keywords

ABSORPTION SPECTRA; CALCULATIONS; CARBOXYLATION; CHARGE TRANSFER; COMPUTATIONAL CHEMISTRY; DESIGN FOR TESTABILITY; ELECTRONIC STATES; ELECTRONIC STRUCTURE; EXCITED STATES; LIGANDS; MOLECULAR DYNAMICS; MOLECULES; NANOCRYSTALS; OPTICAL PROPERTIES;

AB INITIO MOLECULAR DYNAMICS; CARBOXYLATE; CPMD; DFT; DITHIOCARBAMATES; ELECTRONIC AND OPTICAL PROPERTIES; INTERFACIAL CHARGE TRANSFER; OPTOELECTRONIC PROPERTIES;

SEMICONDUCTOR QUANTUM DOTS;

EID: 84941082089     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b05418     Document Type: Article

References (57)

1. Murphy, C. J.; Coffer, J. L. Quantum Dots: A Primer Appl. Spectrosc. 2002, 56, 16-27 10.1366/0003702021954214
2. Alivisatos, A. P. Semiconductor Clusters, Nanocrystals, and Quantum Dots Science 1996, 271, 933-937 10.1126/science.271.5251.933
3. Alivisatos, A. P. Perspectives on the Physical Chemistry of Semiconductor Nanocrystals J. Phys. Chem. 1996, 100, 13226-13239 10.1021/jp9535506
4. Voznyy, O.; Zhitomirsky, D.; Stadler, P.; Ning, Z.; Hoogland, S.; Sargent, E. H. A Charge-Orbital Balance Picture of Doping in Colloidal Quantum Dot ACS Nano 2012, 6, 8448-8455 10.1021/nn303364d
5. Voznyy, O.; Thon, S. M.; Ip, A. H.; Sargent, E. H. Dynamic Trap Formation and Elimination in Colloidal Quantum Dots J. Phys. Chem. Lett. 2013, 4, 987-992 10.1021/jz400125r
6. Voznyy, O.; Sargent, E. H. Atomistic Model of Fluorescence Intermittency of Colloidal Quantum Dots Phys. Rev. Lett. 2014, 112, 157401 10.1103/PhysRevLett.112.157401
7. Thon, S. M.; Ip, A. H.; Voznyy, O.; Levina, L.; Kemp, K. W.; Carey, G. H.; Masala, S.; Sargent, E. H. Role of Bond Adaptability in the Passivation of Colloidal Quantum Dot Solids ACS Nano 2013, 7, 7680-7688 10.1021/nn4021983
8. Hines, D. A.; Kamat, P. V. Recent Advances in Quantum Dot Surface Chemistry ACS Appl. Mater. Interfaces 2014, 6, 3041-3057 10.1021/am405196u
9. Prezhdo, O. V. Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain Ab Initio Studies Acc. Chem. Res. 2009, 42, 2005-2016 10.1021/ar900157s
10. Jasieniak, J.; Califano, M.; Watkins, S. E. Size-Dependent Valence and Conduction Band-Edge Energies of Semiconductor Nanocrystals ACS Nano 2011, 5, 5888-5902 10.1021/nn201681s
11. Azpiroz, J. M.; Mosconi, E.; Ugalde, J. M.; De Angelis, F. Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs J. Phys. Chem. C 2014, 118, 3274-3284 10.1021/jp409182r
12. Kalyuzhny, G.; Murray, R. W. Ligand Effects on Optical Properties of CdSe Nanocrystals J. Phys. Chem. B 2005, 109, 7012-7021 10.1021/jp045352x
13. 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 10.1021/ja9005749
14. Munro, A. M.; Jen-LaPlante, I.; Ng, M. S.; Ginger, D. S. Quantitative Study of the Effects of Surface Ligand Concentration on CdSe Nanocrystal Photoluminescence J. Phys. Chem. C 2007, 111, 6220-6227 10.1021/jp068733e
15. Wei, H. H.-Y.; Evans, C. M.; Swartz, B. D.; Neukirch, A. J.; Young, J.; Prezhdo, O. V.; Krauss, T. D. Colloidal Semiconductor Quantum Dots with Tunable Surface Composition Nano Lett. 2012, 12, 4465-4471 10.1021/nl3012962
16. Harris, C.; Kamat, P. V. Photocatalysis with CdSe Nanoparticles in Confined Media: Mapping Charge Transfer Events in the Subpicosecond to Second Timescales ACS Nano 2009, 3, 682-690 10.1021/nn800848y
17. Harris, C.; Kamat, P. V. Photocatalytic Events of CdSe Quantum Dots in Confined Media. Electrodic Behavior of Coupled Platinum Nanoparticles ACS Nano 2010, 4, 7321-7330 10.1021/nn102564x
18. Tseng, H.-W.; Wilker, M. B.; Damrauer, N. H.; Dukovic, G. Charge Transfer Dynamics between Photoexcited CdS Nanorods and Mononuclear Ru Water-Oxidation Catalysts J. Am. Chem. Soc. 2013, 135, 3383-3386 10.1021/ja400178g
19. Ruberu, T. P. A.; Nelson, N. C.; Slowing, I. I.; Vela, J. Selective Alcohol Dehydrogenation and Hydrogenolysis with Semiconductor-Metal Photocatalysts: Toward Solar-to-Chemical Energy Conversion of Biomass-Relevant Substrates J. Phys. Chem. Lett. 2012, 3, 2798-2802 10.1021/jz301309d
20. Wang, C.; Thompson, R. L.; Baltrus, J.; Matranga, C. Visible Light Photoreduction of CO2 Using CdSe/Pt/TiO2 Heterostructured Catalysts J. Phys. Chem. Lett. 2010, 1, 48-53 10.1021/jz9000032
21. Kamat, P. V. Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters J. Phys. Chem. C 2008, 112, 18737-18753 10.1021/jp806791s
22. Jun, H. K.; Careem, M. A.; Arof, A. K. Quantum Dot-Sensitized Solar Cells-Perspective and Recent Developments: A Review of Cd Chalcogenide Quantum Dots as Sensitizers Renewable Sustainable Energy Rev. 2013, 22, 148-167 10.1016/j.rser.2013.01.030
23. Hines, D. A.; Becker, M. A.; Kamat, P. V. Photoinduced Surface Oxidation and Its Effect on the Exciton Dynamics of CdSe Quantum Dots J. Phys. Chem. C 2012, 116, 13452-13457 10.1021/jp303659g
24. Hines, D. A.; Kamat, P. V. Quantum Dot Surface Chemistry: Ligand Effects and Electron Transfer Reactions J. Phys. Chem. C 2013, 117, 14418-14426 10.1021/jp404031s
25. Dibbell, R. S.; Youker, D. G.; Watson, D. F. Excited-State Electron Transfer from CdS Quantum Dots to TiO2 Nanoparticles via Molecular Linkers with Phenylene Bridges J. Phys. Chem. C 2009, 113, 18643-18651 10.1021/jp9079469
26. Querner, C.; Reiss, P.; Bleuse, J.; Pron, A. Chelating Ligands for Nanocrystals Surface Functionalization J. Am. Chem. Soc. 2004, 126, 11574-11582 10.1021/ja047882c
27. Zotti, G.; Vercelli, B.; Berlin, A.; Virgili, T. Multilayers of CdSe Nanocrystals and Bis(dithiocarbamate) Linkers Displaying Record Photoconduction J. Phys. Chem. C 2012, 116, 25689-25693 10.1021/jp307125n
28. Frederick, M. T.; Amin, V. A.; Cass, L. C.; Weiss, E. A. A Molecule to Detect and Perturb the Confinement of Charge Carriers in Quantum Dots Nano Lett. 2011, 11, 5455-60 10.1021/nl203222m
29. Frederick, M. T.; Amin, V. A.; Swenson, N. K.; Ho, A. Y.; Weiss, E. A. Control of Exciton Confinement in Quantum Dot-Organic Complexes through Energetic Alignment of Interfacial Orbitals Nano Lett. 2013, 13, 287-92 10.1021/nl304098e
30. Frederick, M. T.; Weiss, E. A. Relaxation of Exciton Confinement in CdSe Quantum Dots by Modification with a Conjugated Dithiocarbamate Ligand ACS Nano 2010, 4, 3195-200 10.1021/nn1007435
31. Teunis, M. B.; Dolai, S.; Sardar, R. Effects of Surface-Passivating Ligands and Ultrasmall CdSe Nanocrystal Size on the Delocalization of Exciton Confinement Langmuir 2014, 30, 7851-7858 10.1021/la501533t
32. Tan, Y.; Jin, S.; Hamers, R. J. Photostability of CdSe Quantum Dots Functionalized with Aromatic Dithiocarbamate Ligands ACS Appl. Mater. Interfaces 2013, 5, 12975-12983 10.1021/am403744g
33. Jin, S.; Harris, R. D.; Lau, B.; Aruda, K. O.; Amin, V. a.; Weiss, E. a. Enhanced Rate of Radiative Decay in CdSe Quantum Dots upon Adsorption of an Exciton-Delocalizing Ligand Nano Lett. 2014, 14, 5323-5328 10.1021/nl5023699
34. Fritzinger, B.; Capek, R. K.; Lambert, K.; Martins, C.; Hens, Z. Utilizing Self-Exchange To Address the Binding of Carboxylic Acid Ligands to CdSe Quantum Dots J. Am. Chem. Soc. 2010, 132, 10195-10201 10.1021/ja104351q
35. Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474 10.1103/PhysRevLett.55.2471
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
37. Giannozzi, P.; De Angelis, F.; Car, R. First-Principle Molecular Dynamics with Ultrasoft Pseudopotentials: Parallel Implementation and Application to Extended Bioinorganic Systems J. Chem. Phys. 2004, 120, 5903-5915 10.1063/1.1652017
38. Pasquarello, A.; Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Ab Initio Molecular Dynamics for d-Electron Systems: Liquid Copper at 1500 K Phys. Rev. Lett. 1992, 69, 1982-1985 10.1103/PhysRevLett.69.1982
39. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. QUANTUM ESPRESSO: a Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502 10.1088/0953-8984/21/39/395502
40. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Relativistic Compact Effective Potentials and Efficient, Shared-Exponent BasisSets for the 3rd-Row, 4th-Row, and 5th-Row Atoms Can. J. Chem. 1992, 70, 612-630 10.1139/v92-085
41. Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Electronic-Structure Calculations on Workstation Computers-The Program System Turbomole Chem. Phys. Lett. 1989, 162, 165-169 10.1016/0009-2614(89)85118-8
42. Azpiroz, J. M.; Ugalde, J. M.; Infante, I. Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots J. Chem. Theory Comput. 2014, 10, 76-89 10.1021/ct400513s
43. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170 10.1063/1.478522
44. Klamt, A. Conductor-Like Screening Model for Real Solvents: A New Approach to the Quantitative-Calculation of Solvation Phenomena J. Phys. Chem. 1995, 99, 2224-2235 10.1021/j100007a062
45. Grimme, S. A Simplified Tamm-Dancoff Density Functional Approach for the Electronic Excitation Spectra of Very Large Molecules J. Chem. Phys. 2013, 138, 244104 10.1063/1.4811331
46. Voznyy, O. Mobile Surface Traps in CdSe Nanocrystals with Carboxylic Acid Ligands J. Phys. Chem. C 2011, 115, 15927-15932 10.1021/jp205784g
47. 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-FTIR Spectroscopy and DFT Modeling Langmuir 2011, 27, 8377-8383 10.1021/la200531s
48. Schapotschnikow, P.; Hommersom, B.; Vlugt, T. J. H. Adsorption and Binding of Ligands to CdSe Nanocrystals J. Phys. Chem. C 2009, 113, 12690-12698 10.1021/jp903291d
49. Puzder, A.; Williamson, A. J.; Gygi, F.; Galli, G. Self-Healing of CdSe Nanocrystals: First-Principles Calculations Phys. Rev. Lett. 2004, 92, 217401 10.1103/PhysRevLett.92.217401
50. Azpiroz, J. M.; Mosconi, E.; Angelis, F. D. Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties J. Phys. Chem. C 2011, 115, 25219-25226 10.1021/jp2083709
51. Ronca, E.; Pastore, M.; Belpassi, L.; Tarantelli, F.; De Angelis, F. Influence of the Dye Molecular Structure on the TiO2 Conduction Band in Dye-Sensitized Solar Cells: Disentangling Charge Transfer and Electrostatic Effects Energy Environ. Sci. 2013, 6, 183-193 10.1039/C2EE23170K
52. Lee, J. R. I.; Whitley, H. D.; Meulenberg, R. W.; Wolcott, A.; Zhang, J. Z.; Prendergast, D.; Lovingood, D. D.; Strouse, G. F.; Ogitsu, T.; Schwegler, E.; Terminello, L. J.; van Buuren, T. Ligand-Mediated Modification of the Electronic Structure of CdSe Quantum Dots Nano Lett. 2012, 12, 2763-2767 10.1021/nl300886h
53. Azpiroz, J. M.; Matxain, J. M.; Infante, I.; Lopez, X.; Ugalde, J. M. A DFT/TDDFT Study on the Optoelectronic Properties of the Amine-Capped Magic (CdSe)13 Nanocluster Phys. Chem. Chem. Phys. 2013, 15, 10996-11005 10.1039/c3cp51687c
54. Giansante, C.; Infante, I.; Fabiano, E.; Grisorio, R.; Suranna, G. P.; Gigli, G. Darker-than-Black PbS Quantum Dots: Enhancing Optical Absorption of Colloidal Semiconductor Nanocrystals via Short Conjugated Ligands J. Am. Chem. Soc. 2015, 137, 1875-1886 10.1021/ja510739q
55. Efros, A. L.; Rosen, M. The Electronic Structure of Semiconductor Nanocrystals Annu. Rev. Mater. Sci. 2000, 30, 475-521 10.1146/annurev.matsci.30.1.475
56. Boehme, S. C.; Azpiroz, J. M.; Aulin, Y. V.; Grozema, F. C.; Vanmaekelbergh, D.; Siebbeles, L. D. a.; Infante, I.; Houtepen, A. J. Density of Trap States and Auger-mediated Electron Trapping in CdTe Quantum-Dot Solids Nano Lett. 2015, 15, 3056-3066 10.1021/acs.nanolett.5b00050
57. Sandeep, C. S. S.; Azpiroz, J. M.; Evers, W. H.; Boehme, S. C.; Moreels, I.; Kinge, S.; Siebbeles, L. D. A.; Infante, I.; Houtepen, A. J. Epitaxially Connected PbSe Quantum-Dot Films: Controlled Neck Formation and Optoelectronic Properties ACS Nano 2014, 8, 11499-11511 10.1021/nn504679k