Energetics of polar and nonpolar facets of PbSe nanocrystals from theory and experiment

ACS Nano

Volumn 4, Issue 1, 2010, Pages 211-218

  Fang, Changming ^a,b   Van Huis, Marijn A ^a   Vanmaekelbergh, Daniël ^c   Zandbergen, Henny W ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b MATERIALS INNOVATION INSTITUTE M2I   (Netherlands)

^c UTRECHT UNIVERSITY   (Netherlands)

Author keywords

First principles calculations; Nanocrystals; Polar surfaces; Surface energies; Transmission electron microscopy

Indexed keywords

ATOMIC STRUCTURE; CAPPING MOLECULES; DIPOLE INTERACTION; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES CALCULATIONS; IN-VACUUM; INTERACTION RANGES; NANO DOMAIN; NON-POLAR; PBSE NANOCRYSTALS; POLAR SURFACES; SURFACE ENERGIES; TEM; TEM OBSERVATIONS; UNCAPPED SURFACES;

ELECTRON MICROSCOPY; HIGH RESOLUTION TRANSMISSION ELECTRON MICROSCOPY; INTERFACIAL ENERGY; LEAD; MORPHOLOGY; NANOCRYSTALS; SURFACE ACTIVE AGENTS; SURFACE TENSION;

SURFACE CHEMISTRY;

EID: 75749144278     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn9013406     Document Type: Article

References (43)

1. Yin, D.; Alivisatos, A. P. Colloidal Nanocrystal Synthesis and the Organic-Inorganic Interface. Nature 2005, 437, 664-670.
2. Zhu, T.; Berger, A.; Tan, Z. N.; Cui, D. H.; Xu, J.; Khanchaitit, P.; Wang, Q. Composition-Limited Spectral Response of Hybrid Photovoltaic Cells Containing Infrared PbSe Nanocrystals. J. Appl. Phys. 2008, 104, 044306.
3. Law, M.; Luther, J. M.; Song, O.; Hughes, B. K.; Perkins, C. L.; Nozik, A. L. Structural, Optical, and Electrical Properties of PbSe Nanocrystal Solids Treated Thermally or with Simple Amines. J. Am. Chem. Soc. 2008, 130, 5974-5985.
4. Kovalenko, M. V.; Talapin, D. V.; Loi, M. A.; Cordella, F.; Hesser, G.; Bodnarchunk, M. I.; Heiss, W. Quasi-Seeded Growth of Ligand-Tailored PbSe Nanocrystals through Cation-Exchange-Mediated Nucleation. Angew. Chem., Int. Ed. 2008, 47, 3029-3033.
5. Wang, R. Y.; Feser, J. P.; Lee, J.-S.; Talapin, D. V.; Segalman, R.; Majumdar, A. Enhanced Thermopower in PbSe Nanocrystal Quantum Dot Superlattices. Nano Lett 2008, 8, 2283-2288.
6. An, J. M.; Franceschetti, A.; Zunger, A. The Excitonic Exchange Splitting and Radiative Lifetime in PbSe Quantum Dots. Nano Lett. 2007, 7, 2129-2135.
7. Talapin, D. V.; Black, C. T.; Kagan, C. R.; Shevchenko, E. V.; Afzali, A.; Murray, C. B. Alignment, Electronic Properties, Doping, and On-Chip Growth of Colloidal PbSe Nanowires. J. Phys. Chem. C 2007, 111, 13244-13249.
8. Tuan, M.; Houtepen, A. J.; Schins, J. M.; Hanrath, T.; Piris, J.; Knulst, W.; Goossens, A. P. L. M.; Siebbeles, L. D. A. In Spite of Recent Doubts Carrier Multiplication Does Occur in PbSe Nanocrystals. Nano Lett. 2008, 8, 1713-1718.
9. 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.
10. Tang, Z.; Kotov, N. A.; Giersig, M. Spontaneous Organization of Single CdTe Nanoparticles into Luminescent Nanowires. Science 2002, 297, 237-240.
11. Lifshitz, E.; Bashouti, M.; Kloper, V.; Kigel, A.; Eisen, M.; Berger, S. Synthesis and Characterization of PbSe Quantum Wires, Multipods, Quantum Rods, and Cubes. Nano Lett. 2003, 3, 857-862.
12. Zhuang, Q.; Liu, S.-J.; Yu, S.-H. Recent Advances in Oriented Attachment Growth and Synthesis of Functional Materials: Concept, Evidence, Mechanism, and Future. J. Mater. Chem. 2009, 19, 191-207.
13. Cho, K.-S.; Talapin, D. V.; Gaschler, W.; Murray, C. B. Designing PbSe Nanowires and Nanorings through Oriented Attachment of Nanoparticles. J. Am. Chem. Soc. 2005, 127, 7140-7147.
14. Klokkenburg, M.; Houtepen, A.; Koole, R.; De Folter, J. W.; Erné , B. H.; Van Faasen, E.; Vanmaekelbergh, D. Dipolar Structures in Colloidal Dispersions of PbSe and CdSe Quantum Dots. Nano Lett. 2007, 7, 2931-2936.
15. Van Huis, M. A.; Kunneman, L. T.; Overgaag, K.; Xu, Q.; Pandraud, G.; Zandbergen, H. W.; Vanmaekelbergh, D. Low-Temperature Nanocrystal Unification through Rotations and Relaxations Probed by in-Situ Transmission Electron Microscopy. Nano Lett. 2008, 8, 3959-3963.
16. Shim, M.; Guyot-Sionnest, P. Permanent Dipole Moment and Charges in Colloidal Semiconductor Quantum Dots. J. Chem. Phys. C 1999, 111, 6955-6964.
17. Talapin, D. V.; Shevchenko, E. V.; Murray, C. B.; Titov, A. V.; Král, P. Dipole-Dipole Interactions in Nanoparticle Superlattices. Nano Lett. 2007, 7, 1213-1219.
18. Walker, N. J.; Saunders, G. A.; Schäl, N. Acoustic Mode Vibrational Anharmonicity of PbSe and other IV-VI Compounds. J. Phys. Chem. Solids 1987, 48, 91-96.
19. Hinkel, V.; Haak, H.; Mariani, C.; Sorba, L.; Horn, K. Investigation of the Bulk Band Structure of IV-VI Compound Semiconductors: PbSe and PbTe. Phys. Rev. B 1989, 40, 5549-5556.
20. Hummer, K.; Grü neis, A.; Kresse, G. Structural and Electronic Properties of Lead Chalcogenides from First Principles. Phys. Rev. B 2007, 75, 195211.
21. Heda, N. L.; Rathor, A.; Sharma, V.; Ahmed, G.; Sharma, Y.; Ahuja, B. L. Study of Electronic Structure and Compton Profiles of PbS and PbSe. J. Alloys Compd. 2008, 463, 47-54.
22. Dargys, A. Spin Properties of Lead Chalcogenides in Absence of Magnetic Fields. Phys. Scr. 2006, 74, 519-524.
23. Kimura, K.; Nakajima, K.; Fujii, Y.; Mannami, M.-H. Observation of the PbSe(111) Surface Using High-Resolution Rutherford Backscattering Spectroscopy. Surf. Sci. 1994, 318, 363-367.
24. Moreels, I.; Fritzinger, B.; Martins, J. C.; Hens, Z. Surface Chemistry of Colloidal PbSe Nanocrystals. J. Am. Chem. Soc. 2008, 130, 15081-15086.
25. Ma, J.-X.; Jia, Y.; Song, Y.-L.; Liang, E.-J.; Wu, L.-K.; Wang, F.; Wang, X.-C.; Hu, X. The Geometric and Electronic Properties of the PbS, PbSe, and PbTe (001) Surfaces. Surf. Sci. 2004, 551, 91-98.
26. Meincke, H.; Ebling, D. G.; Heinze, J.; Tacke, M. Photoelectrochemical Study of Anodic Oxides on Lead Selenide Surfaces in Alkaline Solutions. Fresenius' J. Anal. Chem. 1999, 365, 147-149.
27. Semiletov, S. A.; Kudriavtseva, R. V.; Rakova, E. V. Surface Morphology and Structural Defects in Epitaxial Films. Thin Solid Films 1976, 32, 127-134.
28. Lü th, H. Surfaces and Interfaces of Solid Materials, 3rd ed.; Springer-Verlag: Berlin, 1997.
29. Wulff, G. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflachen. Z. Kristallogr. Mineral. 1901, 34, 449-530.
30. Houtepen, A. J.; Koole, R.; Vanmaekelbergh, D.; Meeldijk, J.; Hickey, S. G. The Hidden Role of Acetate in the PbSe Nanocrystal Synthesis. J. Am. Chem. Soc. 2006, 128, 6792-6793.
31. Dornhaus, R.; Nimtz, G.; Schlicht, B. Narrow-Gap Semiconductors; Springer-Verlag: Berlin, 1985.
32. Goniakowski, J.; Finocchi, F.; Noguera, C. Polarity of Oxide Surfaces and Nanostructures. Rep. Prog. Phys. 2008, 71, 016501.
33. 4. J. Am. Ceram. Soc. 2000, 83, 2082-2084.
34. Tasker, P. W. The Surface Energies, Surface Tensions, and Surface Structure of the Alkali Halide Crystals. Phil. Mag. A 1979, 39, 119-136.
35. Lawn, B. Fracture of Brittle Solids, 2nd ed.; Cambridge University Press: Cambridge, U.K., 1993.
36. Lorrain, P.; Corson, D. R.; Lorrain, F. Electromagnetic Fields and Waves, 3rd ed.; W. H. Freeman and Company: New York, 1988.
37. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals. Phys. Rev. B 1993, 47, 558-561.
38. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium. Phys. Rev. B 1994, 49, 14251-14269.
39. Kresse, G.; Furthmü ller, J. Efficiency of ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Comput. Mater. Sci. 1996, 6, 15-50.
40. Blö chl, P. E. Projector Augmented-Wave Method. Phys. Rev. B 1994, 50, 17953-17979.
41. Kresse, G.; Furthmü ller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11186.
42. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
43. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1976, 13, 5188-5192.