Electronic structures of antimony oxides

Journal of Physical Chemistry C

Volumn 117, Issue 28, 2013, Pages 14759-14769

  Allen, Jeremy P ^a   Carey, John J ^a   Walsh, Aron ^b   Scanlon, David O ^c   Watson, Graeme W ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

^b University of Bath   (United Kingdom)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING INTERACTIONS; DENSITY OF STATE; DIRECT INTERACTIONS; ELECTRON EFFECTIVE MASS; INDIRECT BAND GAP; MAIN-GROUP ELEMENTS; N-TYPE CONDUCTION; STRUCTURAL DISTORTIONS;

CHEMICAL BONDS;

ELECTRONIC STRUCTURE;

EID: 84880539333     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4026249     Document Type: Article

References (97)

1. Galip, H.; HasipogÌlu, H.; Gündüz, G. Flame-Retardant Polyester J. Appl. Polym. Sci. 1999, 74, 2906-2910
2. Weil, E. D.; Levchik, S.; Moy, P. Flame and Smoke Retardants in Vinyl Chloride Polymers-Commercial Usage and Current Developments J. Fire Sci. 2006, 24, 211-236
3. 3 Synergist on the Thermal Decomposition of High-Impact Polystyrene and on Its Debromination by Ammonia Treatment J. Anal. Appl. Pyrolysis 2007, 79, 346-352
4. Youk, J. H.; Kambour, R. P.; MacKnight, W. J. Polymerization of Ethylene Terephthalate Cyclic Oligomers with Antimony Trioxide Macromolecules 2000, 33, 3594-3599
5. 6: Vibrational Analysis, Infrared and Raman Spectra Spectrochim. Acta, Part A 2004, 60, 425-434
6. 3 via Spillover Oxygen Catal. Today 1996, 32, 37-46
7. 4 System for Propane Ammoxidation Catal. Today 1997, 33, 97-108
8. Díaz, R.; Mann, R. S. ESR and FTIR Spectroscopy Study of Sb-Mo Oxide Catalysts Mater. Lett. 1997, 33, 19-22
9. Shishido, T.; Inoue, A.; Konishi, T.; Matsuura, I.; Takehira, K. Oxidation of Isobutane over Mo-V-Sb Mixed Oxide Catalyst Catal. Lett. 2000, 68, 215-221
10. Huang, Y.; Ruiz, P. The Nature of Antimony-Enriched Surface Layer of Fe-Sb Mixed Oxides Appl. Surf. Sci. 2006, 252, 7849-7855
11. Matsumura, H.; Okumura, K.; Shimamura, T.; Ikenaga, N. O.; Miyake, T.; Suzuki, T. Selective Oxidation of Methane to Formaldehyde over Antimony Oxide-Loaded Catalyst J. Mol. Catal. A 2006, 250, 122-130
12. Asryan, N. A.; Alikhanyan, A. S.; Nipan, G. D. p- T-x Phase Diagram of the Sb-O System Inorg. Mater. 2004, 40, 720-725
13. 2 Evolution Electrochim. Acta 2005, 50, 4155-4159
14. 2) Electrocatalyst Powder to Reveal Core-Shell Nanoparticle Structure Surf. Interface Anal. 2011, 43, 847-855
15. Koivula, R. The Effect of Dopant's Valence (+III and +V) on the Anion/Cation Uptake Properties of Antimony-Doped Tin Dioxide Cent. Eur. J. Chem. 2010, 8, 1179-1184
16. Zhang, D.; Tao, L.; Deng, Z.; Zhang, J.; Chen, L. Surface Morphologies and Properties of Pure and Antimony-Doped Tin Oxide Films Derived by Sol-Gel Dip-Coating Processing Mater. Chem. Phys. 2006, 100, 275-280
17. Samanta, K.; Bhattacharya, P.; Katiyar, R. S. Raman Scattering Studies of p-Type Sb-Doped ZnO Thin Films J. Appl. Phys. 2010, 108, 113501
18. Sidgwick, N. V. The Electronic Theory of Valency; Clarendon Press: Oxford, U.K., 1927.
19. Gillespie, R. J.; Nyholm, R. S. Inorganic Stereochemistry Q. Rev. Chem. Soc. 1957, 11, 339-380
20. Orgel, L. E. The Stereochemistry of B Subgroup Metals. Part II. The Inert Pair Effect J. Chem. Soc. 1959, 3815-3819
21. Lefebvre, I.; Lannoo, M.; Allan, G.; Ibanez, A.; Fourcade, J.; Jumas, J. C.; Beaurepaire, E. Electronic Properties of Antimony Chalcogenides Phys. Rev. Lett. 1987, 59, 2471-2474
22. Olivier-Fourcade, J.; Ibanez, A.; Jaumas, J. C.; Maurin, M.; Lefebvre, I.; Lippens, P.; Lannoo, M.; Allan, G. Chemical Bonding and Electronic Properties in Antimony Chalcogenides J. Solid State Chem. 1990, 87, 366-377
23. Watson, G. W.; Parker, S. C. Origin of the Lone Pair of α -PbO from Density Functional Theory Calculations J. Phys. Chem. B 1999, 103, 1258-1262
24. Watson, G. W.; Parker, S. C.; Kresse, G. Ab Initio Calculation of the Origin of the Distortion of α -PbO Phys. Rev. B 1999, 59, 8481-8486
25. Watson, G. W. The Origin of the Electron Distribution in SnO J. Chem. Phys. 2001, 114, 758-763
26. Waghmare, U. V.; Spaldin, S. A.; Kandpal, H. C.; Seshadri, R. First-Principles Indicators of Metallicity and Cation Off-Centricity in the IV-VI Rocksalt Chalcogenides of Divalent Ge, Sn, and Pb Phys. Rev. B 2003, 67, 125111
27. Walsh, A.; Watson, G. W. The Origin of the Stereochemically Active Pb(II) Lone Pair: DFT Calculations on PbO and PbS J. Solid State Chem. 2005, 178, 1422-1428
28. Walsh, A.; Watson, G. W. Influence of the Anion on Lone Pair Formation in Sn(II) Monochalcogenides: A DFT Study J. Phys. Chem. B 2005, 109, 18868-18875
29. Payne, D. J.; Egdell, R. G.; Walsh, A.; Watson, G. W.; Guo, J. H.; Glans, P. A.; Learmonth, T.; Smith, K. E. Electronic Origins of Structural Distortions in Post-Transition Metal Oxides: Experimental and Theoretical Evidence for a Revision of the Lone Pair Model Phys. Rev. Lett. 2006, 96, 157403
30. 2 J. Mater. Chem. 2007, 17, 267-277
31. Walsh, A.; Payne, D. J.; Egdell, R. G.; Watson, G. W. Stereochemistry of Post-Transition Metal Oxides: Revision of the Classical Lone Pair Model Chem. Soc. Rev. 2011, 40, 4455-4463
32. 3: A Combined Ab Initio and X-ray Spectroscopic Study Phys. Rev. B 2006, 73, 235104
33. 3 Chem. Mater. 2001, 13, 2892-2899
34. 6 Phys. Chem. Chem. Phys. 2007, 9, 2094-2102
35. 6 J. Mater. Chem. 1999, 9, 2463-2466
36. Seshadri, R. Visualizing Lone Pairs in Compounds Containing Heavier Congeners of the Carbon and Nitrogen Group Elements Proc.-Indian Acad. Sci., Chem. Sci. 2001, 113, 487-496
37. Raulot, J.-M.; Baldinozzi, G.; Seshadri, R.; Cortona, P. An Ab Initio Study of the Role of Lone Pairs in the Structure and Insulator-Metal Transition in SnO and PbO Solid State Sci. 2002, 4, 467-474
38. Seshadri, R. Lone Pairs in Insulating Pyrochlores: Ice Rules and High- k Behavior Solid State Sci. 2006, 8, 259-266
39. 4: Lone Pairs vs Inert Pairs Inorg. Chem. 2007, 46, 3839-3850
40. Rodriguez, E. E.; Poineau, F.; Llobet, A.; Czerwinski, K.; Seshadri, R.; Cheetham, A. K. Preparation and Crystal Structures of Bismuth Technetates: A New Metal Oxide System Inorg. Chem. 2008, 47, 6281-6288
41. 3 Crystal Polymorphs Phys. Rev. B 2011, 83, 214110
42. Kaiser, B.; Bernhardt, T. M.; Kinne, M.; Rademann, K.; Heidenreich, A. Formation, Stability, and Structures of Antimony Oxide Cluster Ions J. Chem. Phys. 1999, 110, 1437-1449
43. 3 Thin Films Cryst. Res. Technol. 2006, 41, 1106-1111
44. 3 Thin Films with Different Thickness J. Optoelectron. Adv. Mater. 2006, 8, 37-42
45. 3 under High Pressure Phys. Rev. B 2012, 85, 174108
46. Cody, C. A.; DiCarlo, L.; Darlington, R. K. Vibrational and Thermal Study of Antimony Oxides Inorg. Chem. 1979, 18, 1572-1576
47. 4 in Reducing/Oxidizing Environments: An In Situ Raman Spectroscopy Study J. Phys. Chem. 1994, 98, 11276-11282
48. 3 Chem. Phys. Lett. 2009, 474, 180-184
49. Amador, J.; Puebla, E. G.; Monge, M. A.; Rasines, I.; Valero, C. R. Diantimony Tetraoxides Revisited Inorg. Chem. 1988, 27, 1367-1370
50. Moore, E. A.; Widatallah, H. M. Iron(III) as a Defect in Diantimony Tetroxide Mater. Res. Bull. 2008, 43, 2361-2367
51. Teller, R. G.; Antonio, M. R.; Brazdil, J. F.; Grasselli, R. K. New Materials Synthesis: Characterization of Some Metal-Doped Antimony Oxides J. Solid State Chem. 1986, 64, 249-260
52. 5 Cent. Eur. J. Phys. 2007, 5, 103-109
53. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14271
54. 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
55. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
56. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
57. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
58. Murnaghan, F. D. The Compressibility of Media under Extreme Pressures Proc. Natl. Acad. Sci. U.S.A. 1944, 30, 244-247
59. Allen, J. P.; Scanlon, D. O.; Parker, S. C.; Watson, G. W. Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections J. Phys. Chem. C 2011, 115, 19916-19924
60. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integration Phys. Rev. B 1976, 13, 5188-5192
61. CRC Handbook of Chemistry and Physics, 79 th Edition; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1998.
62. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation J. Chem. Phys. 1997, 106, 1063-1079
63. 2 Rutile (110) Surface Surf. Sci. 2007, 601, 5034-5041
64. Gajdos, M.; Hummer, K.; Kresse, G.; Furthmüller, J.; Bechstedt, F. Linear Optical Properties in the Projector-Augmented Wave Methodology Phys. Rev. B 2006, 73, 045112
65. Adolph, B.; Furthmüller, J.; Beckstedt, F. Optical Properties of Semiconductors Using Projector-Augmented Waves Phys. Rev. B 2001, 63, 125108
66. Ramos, L. E.; Paier, J.; Kresse, G.; Bechstedt, F. Optical Spectra of Si Nanocrystallites: Bethe-Salpeter Approach versus Time-Dependent Density-Functional Theory Phys. Rev. B 2008, 78, 195423
67. Paier, J.; Marsman, M.; Kresse, G. Dielectric Properties and Excitons for Extended Systems from Hybrid Functionals Phys. Rev. B 2008, 78, 121201
68. Nie, X.; Wei, S. H.; Zhang, S. B. Bipolar Doping and Band-Gap Anomalies in Delafossite Transparent Conductive Oxides Phys. Rev. Lett. 2002, 88, 066405
69. 5)-A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis Chem. Mater. 2009, 21, 5435-5442
70. 3 Phys. Rev. B 2011, 83, 233202
71. 3 Using GGA and Hybrid DFT Phys. Rev. B 2011, 83, 035207
72. Allen, J. P.; Scanlon, D. O.; Watson, G. W. Electronic Structures of Silver Oxides Phys. Rev. B 2011, 84, 115141
73. Momma, K.; Izumi, F. VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric, and Morphology Data J. Appl. Crystallogr. 2011, 44, 1272-1276
74. Whitten, A. E.; Dittrich, B.; Spackman, M. A.; Turner, P.; Brown, T. C. Charge Density Analysis of Two Polymorphs of Antimony(III) Oxide Dalton Trans. 2004, 1, 23-29
75. Orman, R. G.; Holland, D. Thermal Phase Transitions in Antimony (III) Oxides J. Solid State Chem. 2007, 180, 2587-2596
76. 3, From High-Resolution Synchrotron Powder Diffraction Data Acta Crystallogr. 2012, B68, 1-7
77. Koch, W.; Jan Baerends, E.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH Verlag GmbH: Weinheim, Germany, 2001.
78. Wu, Q.; Yang, W. Empirical Correction to Density Functional Theory for van der Waals Interactions J. Chem. Phys. 2002, 116, 515-524
79. Dobson, J. F.; McLennan, K.; Rubio, A.; Wang, J.; Gould, T.; Le, H. M.; Dinte, B. P. Prediction of Dispersion Forces: Is There a Problem? Aust. J. Chem. 2001, 54, 513-527
80. Dion, M.; Ryberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
81. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parameterization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
82. Quackenbush, N. F.; Allen, J. P.; Scanlon, D. O.; Sallis, S.; Hewlett, J. A.; Nandur, A. S.; Chen, B.; Smith, K. E.; Weiland, C.; Fischer, D. A.; Woicik, J.; White, B. E.; Watson, G. W.; Piper, L. F. J. Origin of the Bipolar Doping Behaviour of SnO from X-ray Spectroscopy and Density Functional Theory Chem. Mater. 2013, 10.1021/cm401343a
83. 5 Angew. Chem. 1978, 90, 141-142
84. 5 Angew. Chem., Int. Ed. Engl. 1978, 17, 137-137
85. 4 at High Pressures and High Temperatures J. Solid State Chem. 2005, 178, 2602-2607
86. 4 by Powder Neutron Diffraction and Extended X-ray Absorption Fine Structure Spectroscopy Inorg. Chem 1985, 24, 3370-3375
87. Bradley, C. J.; Cracknell, A. P. Mathematical Theory of Symmetry in Solids; Oxford University Press: Oxford, U.K., 1972.
88. 3 Thin Films J. Cryst. Growth 2005, 277, 529-535
89. 3 Phys. Status Solidi B 1972, 54, 701-706
90. 2 Revealed by Theory and Experiment Phys. Rev. Lett. 2011, 107, 246402
91. 2 J. Phys. Chem. C 2008, 113, 439-448
92. 2 J. Mater. Chem. 2012, 22, 25236-25245
93. Walsh, A.; Da Silva, J. L. F.; Wei, S. H. Origins of Band-Gap Renormalization in Degenerately Doped Semiconductors Phys. Rev. B 2008, 78, 075211
94. Burbano, M.; Scanlon, D. O.; Watson, G. W. Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory J. Am. Chem. Soc. 2011, 133, 15065-15072
95. Kittel, C. Introduction to Solid State Physics, 7 th ed.; John Wiley & Sons, Inc.: New York, 1996.
96. I-Based Delafossite Transparent Conducting Oxides: Theoretical Insights J. Chem. Phys. 2010, 132, 024707
97. 2O J. Phys. C: Solid State Phys. 1976, 9, 1429-1439-1439