Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics

Journal of Physical Chemistry C

Volumn 119, Issue 40, 2015, Pages 23238-23249

  Zhao, Qing ^a   Xie, Lisi ^a   Kulik, Heather J ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CRYSTAL ATOMIC STRUCTURE; III-V SEMICONDUCTORS; MOLECULAR DYNAMICS; NANOSTRUCTURES; PHOSPHORUS; SEMICONDUCTING INDIUM; SEMICONDUCTING INDIUM PHOSPHIDE; SEMICONDUCTOR QUANTUM DOTS;

AB INITIO MOLECULAR DYNAMICS; AMORPHOUS CLUSTERS; AVERAGE DIFFERENCE; COMPUTATIONALLY EFFICIENT; COORDINATION NUMBER; INITIAL CONFIGURATION; PHOSPHORUS BONDS; SEQUENTIAL ADDITION;

INDIUM PHOSPHIDE;

EID: 84943779851     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b07264     Document Type: Article

References (71)

1. Talapin, D. V.; Lee, J.-S.; Kovalenko, M. V.; Shevchenko, E. V. Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications Chem. Rev. 2010, 110, 389-458 10.1021/cr900137k
2. Michalet, X.; Pinaud, F. F.; Bentolila, L. A.; Tsay, J. M.; Doose, S.; Li, J. J.; Sundaresan, G.; Wu, A. M.; Gambhir, S. S.; Weiss, S. Quantum Dots for Live Cells, in Vivo Imaging, and Diagnostics Science 2005, 307, 538-544 10.1126/science.1104274
3. Parak, W. J.; Gerion, D.; Pellegrino, T.; Zanchet, D.; Micheel, C.; Williams, S. C.; Boudreau, R.; Le Gros, M. A.; Larabell, C. A.; Alivisatos, A. P. Biological Applications of Colloidal Nanocrystals Nanotechnology 2003, 14, R15 10.1088/0957-4484/14/7/201
4. Sun, Q.; Wang, Y. A.; Li, L. S.; Wang, D.; Zhu, T.; Xu, J.; Yang, C.; Li, Y. Bright, Multicoloured Light-Emitting Diodes Based on Quantum Dots Nat. Photonics 2007, 1, 717-722 10.1038/nphoton.2007.226
5. Caruge, J.; Halpert, J.; Wood, V.; Bulović, V.; Bawendi, M. Colloidal Quantum-Dot Light-Emitting Diodes with Metal-Oxide Charge Transport Layers Nat. Photonics 2008, 2, 247-250 10.1038/nphoton.2008.34
6. 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 10.1126/science.1209845
7. Kamat, P. V. Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters J. Phys. Chem. C 2008, 112, 18737-18753 10.1021/jp806791s
8. Klimov, V.; Mikhailovsky, A.; Xu, S.; Malko, A.; Hollingsworth, J.; Leatherdale, C.; Eisler, H.-J.; Bawendi, M. Optical Gain and Stimulated Emission in Nanocrystal Quantum Dots Science 2000, 290, 314-317 10.1126/science.290.5490.314
9. Nanda, J.; Ivanov, S. A.; Achermann, M.; Bezel, I.; Piryatinski, A.; Klimov, V. I. Light Amplification in the Single-Exciton Regime Using Exciton-Exciton Repulsion in Type-Ii Nanocrystal Quantum Dots J. Phys. Chem. C 2007, 111, 15382-15390 10.1021/jp0738659
10. Murray, C. B.; Norris, D. J.; Bawendi, M. G. Synthesis and Characterization of Nearly Monodisperse Cde (E = Sulfur, Selenium, Tellurium) Semiconductor Nanocrystallites J. Am. Chem. Soc. 1993, 115, 8706-8715 10.1021/ja00072a025
11. Dabbousi, B.; Rodriguez-Viejo, J.; Mikulec, F. V.; Heine, J.; Mattoussi, H.; Ober, R.; Jensen, K.; Bawendi, M. (Cdse) Zns Core-Shell Quantum Dots: Synthesis and Characterization of a Size Series of Highly Luminescent Nanocrystallites J. Phys. Chem. B 1997, 101, 9463-9475 10.1021/jp971091y
12. Kirchner, C.; Liedl, T.; Kudera, S.; Pellegrino, T.; Muñoz Javier, A.; Gaub, H. E.; Stölzle, S.; Fertig, N.; Parak, W. J. Cytotoxicity of Colloidal Cdse and Cdse/Zns Nanoparticles Nano Lett. 2005, 5, 331-338 10.1021/nl047996m
13. Yang, X.; Zhao, D.; Leck, K. S.; Tan, S. T.; Tang, Y. X.; Zhao, J.; Demir, H. V.; Sun, X. W. Full Visible Range Covering Inp/Zns Nanocrystals with High Photometric Performance and Their Application to White Quantum Dot Light-Emitting Diodes Adv. Mater. 2012, 24, 4180-4185 10.1002/adma.201104990
14. Cros-Gagneux, A.; Delpech, F.; Nayral, C.; Cornejo, A.; Coppel, Y.; Chaudret, B. Surface Chemistry of Inp Quantum Dots: A Comprehensive Study J. Am. Chem. Soc. 2010, 132, 18147-18157 10.1021/ja104673y
15. Adam, S.; Talapin, D.; Borchert, H.; Lobo, A.; McGinley, C.; de Castro, A.; Haase, M.; Weller, H.; Möller, T. The Effect of Nanocrystal Surface Structure on the Luminescence Properties: Photoemission Study of Hf-Etched Inp Nanocrystals J. Chem. Phys. 2005, 123, 084706 10.1063/1.2004901
16. Allen, P. M.; Walker, B. J.; Bawendi, M. G. Mechanistic Insights into the Formation of Inp Quantum Dots Angew. Chem., Int. Ed. 2010, 49, 760-762 10.1002/anie.200905632
17. Gary, D. C.; Terban, M. W.; Billinge, S. J.; Cossairt, B. M. Two-Step Nucleation and Growth of Inp Quantum Dots Via Magic-Sized Cluster Intermediates Chem. Mater. 2015, 27, 1432-1441 10.1021/acs.chemmater.5b00286
18. Xie, R.; Li, Z.; Peng, X. Nucleation Kinetics Vs Chemical Kinetics in the Initial Formation of Semiconductor Nanocrystals J. Am. Chem. Soc. 2009, 131, 15457-15466 10.1021/ja9063102
19. Karanth, D.; Fu, H. Polarization Ratio and Effective Mass in Inp Nanowires: Effect of Crystallographic Axis Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 74, 155312 10.1103/PhysRevB.74.155312
20. Schmidt, T. Hydrogen and Oxygen on Inp Nanowire Surfaces Appl. Phys. Lett. 2006, 89, 123117 10.1063/1.2345599
21. Li, D.; Wang, Z.; Gao, F. First-Principles Study of the Electronic Properties of Wurtzite, Zinc-Blende, and Twinned Inp Nanowires Nanotechnology 2010, 21, 505709 10.1088/0957-4484/21/50/505709
22. Chandiramouli, R. Band Structure and Transport Studies on Inp Nanotube-a First-Principles Investigation Superlattices Microstruct. 2015, 83, 193-209 10.1016/j.spmi.2015.03.042
23. Dos Santos, C. L.; Piquini, P. Diameter Dependence of Mechanical, Electronic, and Structural Properties of Inas and Inp Nanowires: A First-Principles Study Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 075408 10.1103/PhysRevB.81.075408
24. Shu, H.; Chen, X.; Zhou, X.; Lu, W. Spatial Confinement of Carriers and Tunable Band Structures in Inas/Inp-Core-Shell Nanowires Chem. Phys. Lett. 2010, 495, 261-265 10.1016/j.cplett.2010.06.082
25. Wood, B. C.; Ogitsu, T.; Schwegler, E. Local Structural Models of Complex Oxygen-and Hydroxyl-Rich Gap/Inp (001) Surfaces J. Chem. Phys. 2012, 136, 064705 10.1063/1.3682768
26. Wood, B. C.; Schwegler, E.; Choi, W. I.; Ogitsu, T. Hydrogen-Bond Dynamics of Water at the Interface with Inp/Gap (001) and the Implications for Photoelectrochemistry J. Am. Chem. Soc. 2013, 135, 15774-15783 10.1021/ja403850s
27. Wood, B. C.; Schwegler, E.; Choi, W. I.; Ogitsu, T. Surface Chemistry of Gap (001) and Inp (001) in Contact with Water J. Phys. Chem. C 2014, 118, 1062-1070 10.1021/jp4098843
28. Roy, S.; Springborg, M. Theoretical Study of Structural and Electronic Properties of Naked Stoichiometric and Nonstoichiometric Indium Phosphide Clusters J. Phys. Chem. B 2003, 107, 2771-2779 10.1021/jp0271312
29. Roy, S.; Springborg, M. Theoretical Investigation of the Influence of Ligands on Structural and Electronic Properties of Indium Phosphide Clusters J. Phys. Chem. A 2005, 109, 1324-1329 10.1021/jp046257r
30. Cho, E.; Jang, H.; Lee, J.; Jang, E. Modeling on the Size Dependent Properties of Inp Quantum Dots: A Hybrid Functional Study Nanotechnology 2013, 24, 215201 10.1088/0957-4484/24/21/215201
31. Abuelela, A. M.; Mohamed, T. A.; Prezhdo, O. V. Dft Simulation and Vibrational Analysis of the Ir and Raman Spectra of a Cdse Quantum Dot Capped by Methylamine and Trimethylphosphine Oxide Ligands J. Phys. Chem. C 2012, 116, 14674-14681 10.1021/jp303275v
32. 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 10.1021/jp807283j
33. 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 10.1021/nn800674n
34. Kim, D.; Kim, D.-H.; Lee, J.-H.; Grossman, J. C. Impact of Stoichiometry on the Electronic Structure of Pbs Quantum Dots Phys. Rev. Lett. 2013, 110, 196802 10.1103/PhysRevLett.110.196802
35. Carenco, S.; Portehault, D.; Boissière, C.; Mézailles, N.; Sanchez, C. Nanoscaled Metal Borides and Phosphides: Recent Developments and Perspectives Chem. Rev. 2013, 113, 7981-8065 10.1021/cr400020d
36. Woodley, S. M.; Catlow, R. Crystal Structure Prediction from First Principles Nat. Mater. 2008, 7, 937-946 10.1038/nmat2321
37. Zhai, H.; Ha, M.-A.; Alexandrova, A. N. Affck: Adaptive Force Field-Assisted Ab Initio Coalescence Kick Method for Global Minimum Search J. Chem. Theory Comput. 2015, 11, 2385-2393 10.1021/acs.jctc.5b00065
38. Shen, D.; Kong, C.; Jia, R.; Fu, P.; Zhang, H.-X. Investigate the Properties of Mgn Clusters and Their Hydrogen-Storage Mechanism: A Study Based on Dft and a Global Minimum Optimization Method J. Phys. Chem. A 2015, 119, 3636 10.1021/acs.jpca.5b01474
39. Muz, I.; Canko, O.; Atiş, M.; Kamil Ylldlrlm, E. Search for the Global Minimum Structures of Alb3h2n (N= 0- 6) Clusters J. Comput. Chem. 2015, 36, 385 10.1002/jcc.23812
40. Tai, T. B.; Nguyen, M. T. A Stochastic Search for the Structures of Small Germanium Clusters and Their Anions: Enhanced Stability by Spherical Aromaticity of the Ge10 and Ge122- Systems J. Chem. Theory Comput. 2011, 7, 1119-1130 10.1021/ct1006482
41. Assadollahzadeh, B.; Schwerdtfeger, P. A Systematic Search for Minimum Structures of Small Gold Clusters Aun (N= 2-20) and Their Electronic Properties J. Chem. Phys. 2009, 131, 064306 10.1063/1.3204488
42. Rapallo, A.; Rossi, G.; Ferrando, R.; Fortunelli, A.; Curley, B. C.; Lloyd, L. D.; Tarbuck, G. M.; Johnston, R. L. Global Optimization of Bimetallic Cluster Structures. I. Size-Mismatched Ag-Cu, Ag-Ni, and Au-Cu Systems J. Chem. Phys. 2005, 122, 194308 10.1063/1.1898223
43. Johnston, R. L. Evolving Better Nanoparticles: Genetic Algorithms for Optimising Cluster Geometries Dalton Trans. 2003, 4193-4207 10.1039/b305686d
44. Goedecker, S.; Hellmann, W.; Lenosky, T. Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory Phys. Rev. Lett. 2005, 95, 055501 10.1103/PhysRevLett.95.055501
45. Pietrucci, F.; Andreoni, W. Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale Phys. Rev. Lett. 2011, 107, 085504 10.1103/PhysRevLett.107.085504
46. Kim, H. G.; Choi, S. K.; Lee, H. M. New Algorithm in the Basin Hopping Monte Carlo to Find the Global Minimum Structure of Unary and Binary Metallic Nanoclusters J. Chem. Phys. 2008, 128, 144702-144702 10.1063/1.2900644
47. Borbón-González, D. J.; Fortunelli, A.; Barcaro, G.; Sementa, L.; Johnston, R. L.; Posada-Amarillas, A. Global Minimum Pt13m20 (M= Ag, Au, Cu, Pd) Dodecahedral Core-Shell Clusters J. Phys. Chem. A 2013, 117, 14261-14266 10.1021/jp410079t
48. Andreeva, N. A.; Chaban, V. V. Global Minimum Search Via Annealing. Nanoscale Gold Clusters Chem. Phys. Lett. 2015, 622, 75 10.1016/j.cplett.2015.01.026
49. Hamad, S.; Catlow, C. R. A.; Spano, E.; Matxain, J. M.; Ugalde, J. M. Structure and Properties of Zns Nanoclusters J. Phys. Chem. B 2005, 109, 2703-2709 10.1021/jp0465940
50. Chuvilin, A.; Kaiser, U.; Bichoutskaia, E.; Besley, N. A.; Khlobystov, A. N. Direct Transformation of Graphene to Fullerene Nat. Chem. 2010, 2, 450-453 10.1038/nchem.644
51. Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P. Dl-Find: An Open-Source Geometry Optimizer for Atomistic Simulations J. Phys. Chem. A 2009, 113, 11856-11865 10.1021/jp9028968
52. PetaChem. http://www.petachem.com (accessed Jul 27, 2015)
53. Ufimtsev, I. S.; Martinez, T. J. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics J. Chem. Theory Comput. 2009, 5, 2619-2628 10.1021/ct9003004
54. Binkley, J. S.; Pople, J. A.; Hehre, W. J. Self-Consistent Molecular-Orbital Methods 0.21. Small Split-Valence Basis-Sets for 1st-Row Elements J. Am. Chem. Soc. 1980, 102, 939-947 10.1021/ja00523a008
55. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627 10.1021/j100096a001
56. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789 10.1103/PhysRevB.37.785
57. Becke, A. D. Density-Functional Thermochemistry. Iii. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
58. Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211 10.1139/p80-159
59. Indium Phosphide (Inp) Lattice Parameters, Thermal Expansion. In Group IV Elements, IV-IV and III-V Compounds. Part a: Lattice Properties; Madelung, O.; Rössler, U.; Schulz, M., Eds.; Springer: Berlin, 2001; Vol. 41A1a, pp 1-9
60. Gražulis, S.; Daškevič, A.; Merkys, A.; Chateigner, D.; Lutterotti, L.; Quirós, M.; Serebryanaya, N. R.; Moeck, P.; Downs, R. T.; Le Bail, A. Crystallography Open Database (Cod): An Open-Access Collection of Crystal Structures and Platform for World-Wide Collaboration Nucleic Acids Res. 2012, 40, D420-D427 10.1093/nar/gkr900
61. Hanwell, M. D.; Curtis, D. E.; Lonie, D. C.; Vandermeersch, T.; Zurek, E.; Hutchison, G. R. Avogadro: An Advanced Semantic Chemical Editor, Visualization, and Analysis Platform J. Cheminf. 2012, 4, 17 10.1186/1758-2946-4-17
62. Pyykkö, P.; Atsumi, M. Molecular Single-Bond Covalent Radii for Elements 1-118 Chem.-Eur. J. 2009, 15, 186-197 10.1002/chem.200800987
63. Crystallography Open Database, Cid: 1010146. http://cod.ibt.lt/cod/1010146.html (accessed Jul 27, 2015)
64. Rycroft, C. H. Voro++: A Three-Dimensional Voronoi Cell Library in C++ Chaos 2009, 19, 041111 10.1063/1.3215722
65. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Landis, C. R.; Weinhold, F. NBO, version 6.0; T heoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2013
66. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals; The Royal Society of Chemistry: Cambridge, U.K., 2013
67. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R.; Ramsay, D.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. Molecular Structures of Gas-Phase Polyatomic Molecules Determined by Spectroscopic Methods J. Phys. Chem. Ref. Data 1979, 8, 619-722 10.1063/1.555605
68. Glover, C. J.; Ridgway, M. C.; Yu, K. M.; Foran, G. J.; Lee, T. W.; Moon, Y.; Yoon, E. Structural Characterization of Amorphized Inp: Evidence for Chemical Disorder Appl. Phys. Lett. 1999, 74, 1713-1715 10.1063/1.123664
69. Finney, J. In Random Packings and the Structure of Simple Liquids. I. The Geometry of Random Close Packing, Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences; The Royal Society: London, 1970; pp 479-493. 10.1098/rspa.1970.0189
70. Tavakoli, A. H.; Maram, P. S.; Widgeon, S. J.; Rufner, J.; van Benthem, K.; Ushakov, S.; Sen, S.; Navrotsky, A. Amorphous Alumina Nanoparticles: Structure, Surface Energy, and Thermodynamic Phase Stability J. Phys. Chem. C 2013, 117, 17123-17130 10.1021/jp405820g
71. Amstad, E.; Gopinadhan, M.; Holtze, C.; Osuji, C. O.; Brenner, M. P.; Spaepen, F.; Weitz, D. A. Production of Amorphous Nanoparticles by Supersonic Spray-Drying with a Microfluidic Nebulator Science 2015, 349, 956-960 10.1126/science.aac9582