Electronic band structures and native point defects of ultrafine ZnO nanocrystals

ACS Applied Materials and Interfaces

Volumn 7, Issue 19, 2015, Pages 10617-10622

  Zeng, Yu Jia ^a,b   Schouteden, Koen ^b   Amini, Mozhgan N ^c   Ruan, Shuang Chen ^a   Lu, Yang Fan ^d   Ye, Zhi Zhen ^d   Partoens, Bart ^c   Lamoen, Dirk ^c   Van Haesendonck, Chris ^b  

^a SHENZHEN UNIVERSITY   (China)

^b UNIVERSITY OF LEUVEN   (Belgium)

^c UNIVERSITY OF ANTWERP   (Belgium)

^d ZHEJIANG UNIVERSITY   (China)

Author keywords

defects; DFT calculations; nanocrystals; scanning tunneling spectroscopy; zinc oxide

Indexed keywords

BAND STRUCTURE; CALCULATIONS; DEFECTS; DENSITY FUNCTIONAL THEORY; ENERGY GAP; METALLORGANIC CHEMICAL VAPOR DEPOSITION; NANOCRYSTALS; POINT DEFECTS; SCANNING TUNNELING MICROSCOPY; SPECTROSCOPY; ZINC; ZINC SULFIDE;

DFT CALCULATION; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HEXAGONAL WURTZITE STRUCTURE; NATIVE POINT DEFECTS; SCANNING TUNNELING MICROSCOPY/SPECTROSCOPY; SCANNING TUNNELING SPECTROSCOPY; SELF-COMPENSATION EFFECTS;

ZINC OXIDE;

EID: 84930221751     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b02545     Document Type: Article

References (47)

1. Alivisatos, A. P. Semiconductor Clusters, Nanocrystals, and Quantum Dots Science 1996, 271, 933-937
2. Yoffe, A. D. Semiconductor Quantum Dots and Related Systems: Electronic, Optical, Luminescence and Related Properties of Low Dimensional Systems Adv. Phys. 2001, 50, 1-208
3. Burda, C.; Chen, X. B.; Narayanan, R.; El-Sayed, M. A. Chemistry and Properties of Nanocrystals of Different Shapes Chem. Rev. 2005, 105, 1025-1102
4. Smith, A. M.; Nie, S. M. Semiconductor Nanocrystals: Structure, Properties, and Band Gap Engineering Acc. Chem. Res. 2010, 43, 190-200
5. Özgür, Ü.; Alivov, Y. I.; Liu, C.; Teke, A.; Reshchikov, M. A.; Doʇan, S.; Avrutin, V.; Cho, S. J.; Morkoc, H. A Comprehensive Review of ZnO Materials and Devices J. Appl. Phys. 2005, 98 (041301) 1-103
6. Janotti, A.; Van de Walle, C. G. Fundamentals of Zinc Oxide as a Semiconductor Rep. Prog. Phys. 2009, 72 (126501) 1-29
7. Klingshirn, C.; Fallert, J.; Zhou, H.; Sartor, J.; Thiele, C.; Maier-Flaig, F.; Schneider, D.; Kalt, H. 65 Years of ZnO Research-Old and Very Recent Results Phys. Status Solidi B 2010, 247, 1424-1447
8. Pearton, S. J.; Norton, D. P.; Ren, F. The Promise and Perils of Wide-Bandgap Semiconductor Nanowires for Sensing, Electronic, and Photonic Applications Small 2007, 3, 1144-1150
9. Wang, Z. L. Splendid One-Dimensional Nanostructures of Zinc Oxide: A New Nanomaterial Family for Nanotechnology ACS Nano 2008, 2, 1987-1992
10. Zeng, Y. J.; Pereira, L. M. C.; Menghini, M.; Temst, K.; Vantomme, A.; Locquet, J.-P.; Van Haesendonck, C. Tuning Quantum Corrections and Magnetoresistance in ZnO Nanowires by Ion Implantation Nano Lett. 2012, 12, 666-672
11. Ischenko, V.; Polarz, S.; Grote, D.; Stavarache, V.; Fink, K.; Driess, M. Zinc Oxide Nanoparticles with Defects Adv. Funct. Mater. 2005, 15, 1945-1954
12. Kahn, M. L.; Monge, M.; Snoeck, E.; Maisonnat, A.; Chaudret, B. Spontaneous Formation of Ordered 2D and 3D Superlattices of ZnO Nanocrystals Small 2005, 1, 221-224
13. Zeng, Y. J.; Lin, S. S.; Volodin, A.; Lu, Y. F.; Ye, Z. Z.; Van Haesendonck, C. Zero-Dimensional Field Emitter Based on ZnO Quantum Dots Appl. Phys. Lett. 2010, 97 (143102) 1-3
14. Liu, W. K.; Whitaker, K. M.; Smith, A. L.; Kittilstved, K. R.; Robinson, B. H.; Gamelin, D. R. Room-Temperature Electron Spin Dynamics in Free-Standing ZnO Quantum Dots Phys. Rev. Lett. 2007, 98 (186804) 1-4
15. Zhang, S. B.; Wei, S.-H.; Zunger, A. Intrinsic N-type versus P-type Doping Asymmetry and the Defect Physics of ZnO Phys. Rev. B 2001, 63 (075205) 1-7
16. Avrutin, V.; Silversmith, D. J.; Morkoc, H. Doping Asymmetry Problem in ZnO: Current Status and Outlook Proc. IEEE 2010, 98, 1269-1280
17. Mocatta, D.; Cohen, G.; Schattner, J.; Millo, O.; Rabani, E.; Banin, U. Heavily Doped Semiconductor Nanocrystal Quantum Dots Science 2011, 332, 77-81
18. Maltezopoulos, T.; Bolz, A.; Meyer, C.; Heyn, C.; Hansen, W.; Morgenstern, M.; Wiesendanger, R. Wave-Function Mapping of InAs Quantum Dots by Scanning Tunneling Spectroscopy Phys. Rev. Lett. 2003, 91 (196804) 1-4
19. Jdira, L.; Overgaag, K.; Gerritsen, J.; Vanmaekelbergh, D.; Liljeroth, P. Speller, S. Scanning Tunnelling Spectroscopy on Arrays of CdSe Quantum Dots: Response of Wave Functions to Local Electric Fields Nano Lett. 2008, 8, 4014-4019
20. Overgaag, K.; Liljeroth, P.; Grandidier, B.; Vanmaekelbergh, D. Scanning Tunneling Spectroscopy of Individual PbSe Quantum Dots and Molecular Aggregates Stabilized in an Inert Nanocrystal Matrix ACS Nano 2008, 2, 600-606
21. Grinbom, G. A.; Saraf, M.; Saguy, C.; Bartnik, A. C.; Wise, F.; Lifshitz, E. Density of States in a Single PbSe/PbS Core-shell Quantum Dot Measured by Scanning Tunneling Spectroscopy Phys. Rev. B 2010, 81 (245301) 1-7
22. Schouteden, K.; Zeng, Y. J.; Lauwaet, K.; Romero, C. P.; Goris, B.; Bals, S.; Van Tendeloo, G.; Lievens, P.; Van Haesendonck, C. Band Structure Quantization in Nanometer Sized ZnO Nanoscale 2013, 5, 3757-3763
23. Bonnel, D. A. Scanning Tunneling Microscopy and Spectroscopy of Oxide Surfaces Prog. Surf. Sci. 1998, 57, 187-252
24. Urbieta, A.; Fernández, P.; Piqueras, J.; Vasco, E.; Zaldo, C. Scanning Tunneling Microscopy Study of the Surface Electrical Properties of ZnO Films Grown by Pulsed Laser Deposition Phys. Status Solidi A 2003, 195, 183-188
25. Yin, X. L.; Birkner, A.; Hanel, K.; Lober, T.; Kohler, U.; Woll, C. Adsorption of Atomic Hydrogen on ZnO(1010): STM Study Phys. Chem. Chem. Phys. 2006, 8, 1477-1481
26. Dumont, J.; Hackens, B.; Faniel, S.; Mouthuy, P.-O.; Sporken, R.; Melinte, S. ZnO(0001) Surfaces Probed by Scanning Tunneling Spectroscopy: Evidence for an Inhomogeneous Electronic Structure Appl. Phys. Lett. 2009, 95 (132102) 1-3
27. Likovich, E. M.; Jaramillo, R.; Russell, K. J.; Ramanathan, S.; Narayanamurti, V. Scanning Tunneling Microscope Investigation of Local Density of States in Al-doped ZnO Thin Films Phys. Rev. B 2011, 83 (075430) 1-6
28. Zheng, H.; Kroger, J.; Berndt, R. Spectroscopy of Single Donors at ZnO(0001) Surfaces Phys. Rev. Lett. 2012, 108 (076801) 1-5
29. Zeng, Y. J.; Ye, Z. Z.; Liu, F.; Li, D. Y.; Lu, Y. F.; Jaeger, W.; He, H. P.; Zhu, L. P.; Huang, J. Y.; Zhao, B. H. Controllable Growth and Characterization of ZnO MgO Quasi Core-Shell Quantum Dots Cryst. Growth Des. 2009, 9, 263-266
30. Barth, J. V.; Brune, H.; Ertl, G.; Behm, R. J. Scanning Tunneling Microscopy Observations on the Reconstructed Au(111) Surface: Atomic Structure, Long-range Superstructure, Rotational Domains, and Surface Defects Phys. Rev. B 1990, 42, 9307-9318
31. Freeman, C. L.; Claeyssens, F.; Allan, N. L.; Harding, J. H. Graphitic Nanofilms as Precursors to Wurtzite Films: Theory. Phys. Rev. Lett. 2006, 96 (066102) 1-4
32. Tusche, C.; Meyerheim, H. L.; Kirschner, J. Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets Phys. Rev. Lett. 2007, 99 (026102) 1-4
33. Weirum, G.; Barcaro, G.; Fortunelli, A.; Weber, F.; Schennach, R.; Surnev, S.; Netzer, F. P. Growth and Surface Structure of Zinc Oxide Layers on a Pd(111) Surface J. Phys. Chem. C 2010, 114, 15432-15439
34. Deng, X.; Yao, K.; Sun, K.; Li, W. X.; Lee, J.; Matranga, C. Growth of Single- and Bilayer ZnO on Au(111) and Interaction with Copper J. Phys. Chem. C 2013, 117, 11211-11218
35. Repp, J.; Meyer, G.; Rieder, K. H. Snell's Law for Surface Electrons: Refraction of an Electron Gas Imaged in Real Space Phys. Rev. Lett. 2004, 92 (036803) 1-4
36. Look, D. C.; Leedy, K. D.; Vines, L.; Svensson, B. G.; Zubiaga, A.; Tuomisto, F.; Doutt, D. R.; Brillson, L. J. Self-compensation in Semiconductors: The Zn Vacancy in Ga-doped ZnO Phys. Rev. B 2011, 84 (115202) 1-6
37. Schouteden, K.; Lando, A.; Janssens, E.; Lievens, P.; Van Haesendonck, C. Morphology and Electron Confinement Properties of Co Clusters Deposited on Au(111) New J. Phys. 2008, 10 (083005) 1-15
38. Horcas, I.; Fernandez, R.; Gomez-Rodriguez, J. M.; Colchero, J.; Gomez-Herrero, J.; Baro, A. M. WSXM: A Software for Scanning Probe Microscopy and a Tool for Nanotechnology Rev. Sci. Instrum. 2007, 78 (013705) 1-8
39. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
41. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170
42. Kresse, G. Furthmüller, Efficiency of ab-initio Total Energy Calculations for Metals and Semiconductors using a Plane-wave Basis Set J. Comput. Mater. Sci. 1996, 6, 15-50
43. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab initio Total-Energy Calculations using a Plane-wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
44. Matsushita, Y. I.; Nakamura, K.; Oshiyama, A. Comparative Study of Hybrid Functionals Applied to Structural and Electronic Properties of Semiconductors and Insulators Phys. Rev. B 2011, 84 (075205) 1-13
45. Janotti, A.; Van de Walle, C. G. LDA + U and Hybrid Functional Calculations for Defects in ZnO, SnO2, and TiO2 Phys. Status Solidi B 2011, 248, 799-804
46. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method Phys. Rev. B 1999, 59, 1758-1775
47. Adolph, B.; Furthmüller, J.; Bechstedt, F. Optical Properties of Semiconductors using Projector-augmented Waves Phys. Rev. B 2001, 63 (125108) 1-8