Structural and optical properties of Mg and Cd doped ZnO nanoclusters

Journal of Physical Chemistry C

Volumn 117, Issue 51, 2013, Pages 27127-27145

  Woodley, Samson B ^a   Sokol, Alexey A ^b   Catlow, C Richard A ^b   Al Sunaidi, Abdullah A ^c   Woodley, Scott M ^b  

^a University College London ^*  (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

CADMIUM; DATA MINING; FILTRATION; FREE ENERGY; GLOBAL OPTIMIZATION; II-VI SEMICONDUCTORS; LIGHT ABSORPTION; MAGNESIUM; NANOCLUSTERS; OPTICAL PROPERTIES; OXIDE MINERALS; TEMPERATURE; ZINC OXIDE;

ASYMPTOTIC CORRECTION; ENTROPIC CONTRIBUTIONS; GENERALIZED GRADIENTS; INTERATOMIC POTENTIAL; QUANTUM CONFINEMENT MODELS; SOLUTION STRUCTURES; STRUCTURAL AND OPTICAL PROPERTIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 84891440845     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4084635     Document Type: Article

References (90)

1. Ozgur, U.; Alivov, Y. I.; Liu, C.; Teke, A.; Reshchikov, M. A.; Dogan, S.; Avrutin, V.; Cho, S. J.; Morkoc, H. A Comprehensive Review of ZnO Materials and Devices J. Appl. Phys. 2005, 98, 103
2. Viswanatha, R.; Sapra, S.; Satpati, B.; Satyam, P. V.; Dev, B. N.; Sarma, D. D. Understanding the Quantum Size Effects in ZnO Nanocrystals J. Mater. Chem. 2004, 14, 661-668
3. Dallali, L.; Jaziri, S.; El Haskouri, J.; Amorós, P. Optical Properties of Exciton Confinement in Spherical ZnO Quantum Dots Embedded in Matrix Superlattices Microstruct. 2009, 46, 907-916
4. Antony, J.; Chen, X. B.; Morrison, J.; Bergman, L.; Qiang, Y.; McCready, D. E.; Engelhard, M. H. ZnO Nanoclusters: Synthesis and Photoluminescence Appl. Phys. Lett. 2005, 87, 241917
5. Schmidt-Mende, L.; MacManus-Driscoll, J. L. ZnO-Nanostructures, Defects, and Devices Mater. Today 2007, 10, 40-48
6. Catlow, C. R. A.; Bromley, S. T.; Hamad, S.; Mora-Fonz, M.; Sokol, A. A.; Woodley, S. M. Modelling Nano-Clusters and Nucleation Phys. Chem. Chem. Phys. 2010, 12, 786-811
7. Shannon, R. D. Revised Effective Ionic-Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides Acta Crystallogr., Sect. A 1976, 32, 751-767
8. Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Al-Sunaidi, A. A.; Woodley, S. M. Zinc Oxide: A Case Study in Contemporary Computational Solid State Chemistry J. Comput. Chem. 2008, 29, 2234-2249
9. 1-xO as a II - VI Widegap Semiconductor Alloy Appl. Phys. Lett. 1998, 72, 2466
10. xO Nanocrystals Obtained by Low Temperature Method. J. Appl. Phys. 2006, 100, 034315.
11. Yadav, M. K.; Ghosh, M.; Biswas, R.; Raychaudhuri, A. K.; Mookerjee, A.; Datta, S. Band-Gap Variation in Mg- and Cd-Doped ZnO Nanostructures and Molecular Clusters Phys. Rev. B 2007, 76, 195450
12. Ghosh, M.; Raychaudhuri, A. K. Optical Properties of Mg-Substituted ZnO Nanoparticles Obtained by Solution Growth IEEE Trans. Nanotechnol. 2011, 10, 555-559
13. xO Nanorods-Experimental and Theoretical Studies J. Appl. Phys. 2007, 101, 033502
14. Li, H.; Zhang, Y. Z.; Pan, X. J.; Zhang, H. L.; Wang, T.; Xie, E. Effects of In and Mg Doping on Properties of ZnO Nanoparticles by Flame Spray Synthesis J. Nanopart. Res. 2009, 11, 917-921
15. xO Systems with Visible Band Gaps Appl. Phys. Lett. 2006, 89, 091914
16. Wang, F. Z.; Ye, Z. Z.; Ma, D. W.; Zhu, L. P.; Zhuge, F.; He, H. P. Synthesis and Characterization of Quasi-Aligned ZnCdO Nanorods. Appl. Phys. Lett. 2005, 87, 143103.
17. Wang, Y. S.; Thomas, P. J.; O'Brien, P. Optical Properties of ZnO Nanocrystals Doped with Cd, Mg, Mn, and Fe Ions J. Phys. Chem. B 2006, 110, 21412-21415
18. Ghosh, M.; Dilawar, N.; Bandyopadhyay, A. K.; Raychaudhuri, A. K. Phonon Dynamics of Zn(Mg,Cd)O Alloy Nanostructures and Their Phase Segregation J. Appl. Phys. 2009, 106, 084306
19. Maiti, U. N.; Ghosh, P. K.; Ahmed, S. F.; Mitra, M. K.; Chattopadhyay, K. K. Structural, Optical and Photoelectron Spectroscopic Studies of Nano/Micro ZnO: Cd Rods Synthesized Via Sol-Gel Route J. Sol-Gel Sci. Technol. 2007, 41, 87-92
20. xO) Nanostructures Synthesized by the High-Pressure Solution Route Nanotechnology 2007, 18, 115618
21. Wu, S.; Yuan, N.; Xu, H. T.; Wang, X. S.; Schelly, Z. A. Synthesis and Bandgap Oscillation of Uncapped, ZnO Clusters by Electroporation of Vesicles Nanotechnology 2006, 17, 4713-4718
22. Hammad, T.; Salem, J.; Harrison, R.; Hempelmann, R.; Hejazy, N. Optical and Magnetic Properties of Cu-Doped ZnO Nanoparticles J. Mater. Sci.: Mater. Electron 2013, 24, 2846-2852
23. Jayakumar, O. D.; Gopalakrishnan, I. K.; Shashikala, K.; Kulshreshtha, S. K.; Sudakar, C. Magnetic Properties of Hydrogenated Li and Co Doped ZnO Nanoparticles Appl. Phys. Lett. 2006, 89, 202507
24. 3+ Doped ZnO Nanoparticles Dig. J. Nanomater. Biostruct. 2012, 7, 1757-1766
25. Salem, J. K.; Hammad, T. M.; Harrison, R. R. Synthesis, Structural and Optical Properties of Ni-Doped ZnO Micro-Spheres J. Mater. Sci.: Mater. Electron. 2013, 24, 1670-1676
26. Donkova, B.; Dimitrov, D.; Kostadinov, M.; Mitkova, E.; Mehandjiev, D. Catalytic and Photocatalytic Activity of Lightly Doped Catalysts M:ZnO (M = Cu, Mn) Mater. Chem. Phys. 2010, 123, 563-568
27. Zhao, S. F.; Yao, C. H.; Lu, Q.; Song, F. Q.; Wan, J. G.; Wang, G. H. Cluster-Assembled Cobalt Doped ZnO Nanostructured Film Prepared by Low Energy Cluster Beam Deposition Trans. Nonferrous Met. Soc. China 2009, 19, 1450-1453
28. Nair, M. G.; Nirmala, M.; Rekha, K.; Anukaliani, A. Structural, Optical, Photo Catalytic and Antibacterial Activity of ZnO and Co Doped ZnO Nanoparticles Mater. Lett. 2011, 65, 1797-1800
29. Kong, J. Z.; Li, A. D.; Zhai, H. F.; Gong, Y. P.; Li, H.; Wu, D. Preparation, Characterization of the Ta-Doped ZnO Nanoparticles and Their Photocatalytic Activity under Visible-Light Illumination J. Solid State Chem. 2009, 182, 2061-2067
30. Moafi, H. F.; Zanjanchi, M. A.; Shojaie, A. F. Tungsten-Doped ZnO Nanocomposite: Synthesis, Characterization, and Highly Active Photocatalyst toward Dye Photodegradation Mater. Chem. Phys. 2013, 139, 856-864
31. Liu, H. L.; Cheng, X.; Liu, H. B.; Yang, J. H.; Liu, Y.; Liu, X. Y.; Gao, M.; Wei, M. B.; Zhang, X.; Jiang, Y. H. Structural, Optical and Magnetic Properties of Cu and V Co-Doped ZnO Nanoparticles Phys. E (Amsterdam, Neth.) 2013, 47, 1-5
32. i Clusters J. Am. Chem. Soc. 2003, 125, 9494-9499
33. 60 Isomers Phys. Chem. Chem. Phys. 2012, 14, 14293-14298
34. Gunaratne, K. D. D.; Berkdemir, C.; Harmon, C. L.; Castleman, A. W. Investigating the Relative Stabilities and Electronic Properties of Small Zinc Oxide Clusters J. Phys. Chem. A 2012, 116, 12429-12437
35. Sarsari, I. A.; Hashemifar, S. J.; Salamati, H. First-Principles Study of Ring to Cage Structural Crossover in Small ZnO Clusters J. Phys.: Condens. Matter 2012, 24, 505502
36. Azpiroz, J. M.; Mosconi, E.; De Angelis, F. Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties J. Phys. Chem. C 2011, 115, 25219-25226
37. Malloci, G.; Chiodo, L.; Rubio, A.; Mattoni, A. Structural and Optoelectronic Properties of Unsaturated ZnO and ZnS Nanoclusters J. Phys. Chem. C 2012, 116, 8741-8746
38. Haertelt, M.; Fielicke, A.; Meijer, G.; Kwapien, K.; Sierka, M.; Sauer, J. Structure Determination of Neutral MgO Clusters-Hexagonal Nanotubes and Cages Phys. Chem. Chem. Phys. 2012, 14, 2849-2856
39. Srinivasaraghavan, R.; Chandiramouli, R.; Jeyaprakash, B. G.; Seshadri, S. Quantum Chemical Studies on CdO Nanoclusters Stability Spectrochim. Acta, Part A 2013, 102, 242-249
40. Wang, C. L.; Xu, S. H.; Ye, L. H.; Lei, W.; Cui, Y. P. Theoretical Investigation of ZnO and Its Doping Clusters J. Mol. Model. 2011, 17, 1075-1080
41. Ahmad Siddiqui, S.; Abdullah, M. M. Quantum Chemical Study of Fe Doped ZnO Nanoclusters Micro Nanosyst. 2013, 5, 14-21
42. 2+-Doped ZnO Quantum Dot Electronic Structures Using the Density Functional Theory: Choosing the Right Functional New J. Phys. 2008, 10, 055013
43. n (n=3,9,12) Clusters: A Theoretical Study Comput. Theor. Chem. 2012, 989, 90-96
44. Nanavati, S. P.; Sundararajan, V.; Mahamuni, S.; Ghaisas, S. V.; Kumar, V. Nonstoichiometric Mn-Doped ZnO Magic Nanoclusters and Their Composite Structures from Ab Initio Calculations Phys. Rev. B 2012, 86, 205320
45. 12 Clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) Chem. Phys. Lett. 2009, 474, 336-341
46. 12 Clusters: Role of Defects. J. Appl. Phys. 2010, 108, 123911.
47. Ganguli, N.; Dasgupta, I.; Sanyal, B. The Making of Ferromagnetic Fe Doped ZnO Nanoclusters Appl. Phys. Lett. 2009, 94, 192503
48. Ovsiannikova, L. Model and Properties of Fullerene-Like and Wurtzite-Like ZnO and Zn(Cd)O Clusters Acta Phys. Pol., A 2012, 122, 1062-1064
49. 12 Clusters: First-Principles Study EPL 2011, 95, 47010
50. Nagare, B. J.; Chacko, S.; Kanhere, D. G. Ferromagnetism in Carbon-Doped Zinc Oxide Systems J. Phys. Chem. A 2010, 114, 2689-2696
51. n Clusters; n=1-12, 16 J. Phys.: Condens. Matter 2011, 23, 106004
52. Botello-Mendez, A. R.; Lopez-Urias, F.; Terrones, M.; Terrones, H. Effect of Impurities on the Electronic and Magnetic Properties of Zinc Oxide Nanostructures Chem. Phys. Lett. 2010, 492, 82-88
53. n Clusters (n=1-16) J. Phys.: Condens. Matter 2011, 23, 446006
54. n (n=2-13) Clusters Comput. Theor. Chem. 2013, 1012, 14-19
55. n Clusters (n=4-12) Using Density Functional Theory Comput. Theor. Chem. 2011, 965, 154-162
56. 6 Clusters Using DFT and TD-DFT J. Mol. Struct.: THEOCHEM 2010, 957, 100-107
57. Amat, A.; De Angelis, F. Challenges in the Simulation of Dye-Sensitized ZnO Solar Cells: Quantum Confinement, Alignment of Energy Levels and Excited State Nature at the Dye/Semiconductor Interface Phys. Chem. Chem. Phys. 2012, 14, 10662-10668
58. Azpiroz, J. M.; Infante, I.; Lopez, X.; Ugalde, J. M.; De Angelis, F. A First-Principles Study of II-VI (II = Zn; VI = O, S, Se, Te) Semiconductor Nanostructures J. Mater. Chem. 2012, 22, 21453-21465
59. De Angelis, F.; Armelao, L. Optical Properties of ZnO Nanostructures: A Hybrid DFT/TDDFT Investigation Phys. Chem. Chem. Phys. 2011, 13, 467-475
60. Saha, S.; Sarkar, S.; Pal, S.; Sarkar, P. Ligand Mediated Tuning of the Electronic Energy Levels of ZnO Nanoparticles RSC Adv. 2013, 3, 532-539
61. Woodley, S. M.; Sokol, A. A.; Catlow, C. R. A. Structure Prediction of Inorganic Nanoparticles with Predefined Architecture Using a Genetic Algorithm Z. Anorg. Allg. Chem. 2004, 630, 2343-2353
62. 2 Nanoparticles J. Phys. Chem. B 2005, 109, 15741-15748
63. 2 Nanoparticles J. Mater. Chem. 2006, 16, 1927-1933
64. Shevlin, S. A.; Guo, Z. X.; van Dam, H. J. J.; Sherwood, P.; Catlow, C. R. A.; Sokol, A. A.; Woodley, S. M. Structure, Optical Properties and Defects in Nitride (III-V) Nanoscale Cage Clusters Phys. Chem. Chem. Phys. 2008, 10, 1944-1959
65. Al-Sunaidi, A. A.; Sokol, A. A.; Catlow, C. R. A.; Woodley, S. M. Structures of Zinc Oxide Nanoclusters: As Found by Evolutionary Algorithm Techniques J. Phys. Chem. C 2008, 112, 18860-18875
66. Watkins, M. B.; Shevlin, S. A.; Sokol, A. A.; Slater, B.; Catlow, C. R. A.; Woodley, S. M. Bubbles and Microporous Frameworks of Silicon Carbide Phys. Chem. Chem. Phys. 2009, 11, 3186-3200
67. Woodley, S. M.; Hamad, S.; Catlow, C. R. A. Exploration of Multiple Energy Landscapes for Zirconia Nanoclusters Phys. Chem. Chem. Phys. 2010, 12, 8454-8465
68. Walsh, A.; Woodley, S. M. Evolutionary Structure Prediction and Electronic Properties of Indium Oxide Nanoclusters Phys. Chem. Chem. Phys. 2010, 12, 8446-8453
69. Sokol, A. A.; Catlow, C. R. A.; Miskufova, M.; Shevlin, S. A.; Al-Sunaidi, A. A.; Walsh, A.; Woodley, S. M. On the Problem of Cluster Structure Diversity and the Value of Data Mining Phys. Chem. Chem. Phys. 2010, 12, 8438-8445
70. n Nanoclusters; n=1-5, X = B, Al, Ga, In and Tl Proc. R. Soc. A: Math. Phys. Eng. Sci. 2011, 467, 2020-2042
71. n Nanoparticles J. Phys. Chem. C 2010, 114, 17333-17343
72. Woodley, S. M. Structure Prediction of Ternary Oxide Sub-Nanoparticles Mater. Manuf. Processes 2009, 24, 255-264
73. Heiles, S.; Johnston, R. L. Global Optimization of Clusters Using Electronic Structure Methods Int. J. Quantum Chem. 2013, 113, 2091-2109
74. Sierka, M.; Dobler, J.; Sauer, J.; Santambrogio, G.; Brummer, M.; Woste, L.; Janssens, E.; Meijer, G.; Asmis, K. R. Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase Angew. Chem., Int. Ed. 2007, 46, 3372-3375
75. Woodley, S. M.; Battle, P. D.; Gale, J. D.; Catlow, C. R. A. The Prediction of Inorganic Crystal Structures Using a Genetic Algorithm and Energy Minimisation Phys. Chem. Chem. Phys. 1999, 1, 2535-2542
76. Whitmore, L.; Sokol, A. A.; Catlow, C. R. A. Surface Structure of Zinc Oxide (1010), Using an Atomistic, Semi-Infinite Treatment Surf. Sci. 2002, 498, 135-146
77. Delley, B. From Molecules to Solids with the Dmol(3) Approach J. Chem. Phys. 2000, 113, 7756-7764
78. Delley, B. An All-Electron Numerical-Method for Solving the Local Density Functional for Polyatomic-Molecules J. Chem. Phys. 1990, 92, 508-517
79. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
80. Purton, J. A.; Allan, N. L.; Lavrentiev, M. Y.; Todorov, I. T.; Freeman, C. L. Computer Simulation of Mineral Solid Solutions Chem. Geol. 2006, 225, 176-188
81. Roberts, C.; Johnston, R. L. Investigation of the Structures of MgO Clusters Using a Genetic Algorithm Phys. Chem. Chem. Phys. 2001, 3, 5024-5034
82. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489
83. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170
84. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: Characterization and Correction of the Time-Dependent Local Density Approximation Ionization Threshold J. Chem. Phys. 1998, 108, 4439-4449
85. Zhan, C. G.; Nichols, J. A.; Dixon, D. A. Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies J. Phys. Chem. A 2003, 107, 4184-4195
86. 2 Compounds Bent J. Chem. Phys. 1991, 94, 1360-1366
87. Figgen, D.; Rauhut, G.; Dolg, M.; Stoll, H. Energy-Consistent Pseudopotentials for Group 11 and 12 Atoms: Adjustment to Multi-Configuration Dirac-Hartree-Fock Data Chem. Phys. 2005, 311, 227-244
88. Carrasco, J.; Illas, F.; Bromley, S. T. Ultralow-Density Nanocage-Based Metal-Oxide Polymorphs. Phys. Rev. Lett. 2007, 99, 235502e.
89. Woodley, S. M.; Watkins, M. B.; Sokol, A. A.; Shevlin, S. A.; Catlow, C. R. A. Construction of Nano- and Microporous Frameworks from Octahedral Bubble Clusters Phys. Chem. Chem. Phys. 2009, 11, 3176-3185
90. Liu, Z.; Wang, X.; Cai, J.; Liu, G.; Zhou, P.; Wang, K.; Zhu, H. From the ZnO Hollow Cage Clusters to ZnO Nanoporous Phases: A First-Principles Bottom-up Prediction J. Phys. Chem. C 2013, 117, 17633-17643