Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges

Journal of Physical Chemistry C

Volumn 121, Issue 6, 2017, Pages 3241-3251

  Cui, Zhi Hao ^a   Jiang, Hong ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; ELECTRON CORRELATIONS; ELECTRON-PHONON INTERACTIONS; ENERGY GAP; HIGH-K DIELECTRIC; PERTURBATION TECHNIQUES; PHONONS; PHOTOCATALYSIS; QUANTUM CHEMISTRY; REDOX REACTIONS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

EARLY TRANSITION METALS; ELECTRON PHONON COUPLINGS; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES APPROACHES; HIGH-FREQUENCY DIELECTRICS; MANY BODY PERTURBATION THEORY; PHOTOCATALYTIC PROPERTY; THEORETICAL INVESTIGATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 85026888793     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b12370     Document Type: Article

References (105)

1. Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode Nature 1972, 238, 37 10.1038/238037a0
2. 2 Coatings Stabilize Si, GaAs, and GaP Photoanodes for Efficient Water Oxidation Science 2014, 344, 1005-1009 10.1126/science.1251428
3. 5 by UPS and Electrochemical Methods J. Phys. Chem. B 2003, 107, 1798-1803 10.1021/jp027593f
4. Liao, P.; Carter, E. A. New Concepts and Modeling Strategies to Design and Evaluate Photo-electro-catalysts Based on Transition Metal Oxides Chem. Soc. Rev. 2013, 42, 2401-2422 10.1039/C2CS35267B
5. Ping, Y.; Rocca, D.; Galli, G. Electronic Excitations in Light Absorbers for Photoelectrochemical Energy Conversion: First Principles Calculations Based on Many Body Perturbation Theory Chem. Soc. Rev. 2013, 42, 2437-2469 10.1039/c3cs00007a
6. Chen, X.; Shen, S.; Guo, L.; Mao, S. S. Semiconductor-based Photocatalytic Hydrogen Generation Chem. Rev. 2010, 110, 6503 10.1021/cr1001645
7. Kudo, A.; Miseki, Y. Heterogeneous Photocatalyst Materials for Water Splitting Chem. Soc. Rev. 2009, 38, 253-278 10.1039/B800489G
8. Ahmed, M.; Xinxin, G. A Review of Metal Oxynitrides for Photocatalysis Inorg. Chem. Front. 2016, 3, 578-590 10.1039/C5QI00202H
9. Ebbinghaus, S. G.; Abicht, H.-P.; Dronskowski, R.; Müller, T.; Reller, A.; Weidenkaff, A. Perovskite-related Oxynitrides-Recent Developments in Synthesis, Characterisation and Investigations of Physical Properties Prog. Solid State Chem. 2009, 37, 173-205 10.1016/j.progsolidstchem.2009.11.003
10. Fuertes, A. Metal Oxynitrides as Emerging Materials with Photocatalytic and Electronic Properties Mater. Horiz. 2015, 2, 453-461 10.1039/C5MH00046G
11. Fuertes, A. Chemistry and Applications of Oxynitride Perovskites J. Mater. Chem. 2012, 22, 3293 10.1039/c2jm13182j
12. Moriya, Y.; Takata, T.; Domen, K. Recent Progress in the Development of (Oxy) nitride Photocatalysts for Water Splitting Under Visible-light Irradiation Coord. Chem. Rev. 2013, 257, 1957-1969 10.1016/j.ccr.2013.01.021
13. Maeda, K. (Oxy) nitrides with d0-electronic Configuration as Photocatalysts and Photoanodes that Operate Under a Wide Range of Visible Light for Overall Water Splitting Phys. Chem. Chem. Phys. 2013, 15, 10537-10548 10.1039/c2cp43914j
14. Martin, R. M. Electronic Structure: Basic Theory and Practical Methods; Cambridge University Press: Cambridge, U.K., 2004.
15. Carter, E. A. Challenges in Modeling Materials Properties without Experimental Input Science 2008, 321, 800-803 10.1126/science.1158009
16. Bhatt, M. D.; Lee, J. S. Recent Theoretical Progress in the Development of Photoanode Materials for Solar Water Splitting Photoelectrochemical Cells J. Mater. Chem. A 2015, 3, 10632-10659 10.1039/C5TA00257E
17. Aryasetiawan, F.; Gunnarsson, O. The GW Method Rep. Prog. Phys. 1998, 61, 237 10.1088/0034-4885/61/3/002
18. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Phys. Rev. Lett. 1982, 49, 1691 10.1103/PhysRevLett.49.1691
19. Sham, L. J.; Schlüter, M. Density-Functional Theory of the Energy Gap Phys. Rev. Lett. 1983, 51, 1888 10.1103/PhysRevLett.51.1888
20. Perdew, J. P.; Levy, M. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Phys. Rev. Lett. 1983, 51, 1884 10.1103/PhysRevLett.51.1884
21. Jiang, H.; Shen, Y.-C. Ionization Potentials of Semiconductors from First-Principles J. Chem. Phys. 2013, 139, 164114 10.1063/1.4826321
22. Hedin, L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Phys. Rev. 1965, 139, A796 10.1103/PhysRev.139.A796
23. Hedin, L.; Lundqvist, B. I. Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids Solid State Phys. 1970, 23, 1 10.1016/S0081-1947(08)60615-3
24. Aulbur, W. G.; Jönsson, L.; Wilkins, J. W. Quasiparticle Calculations in Solids Solid State Phys. 2000, 54, 1-218 10.1016/S0081-1947(08)60248-9
25. Rinke, P.; Qteish, A.; Neugebauer, J.; Scheffler, M. Exciting Prospects for Solids: Exact-Exchange Based Functionals Meet Quasiparticle Energy Calculations Phys. Status Solidi B 2008, 245, 929 10.1002/pssb.200743380
26. Jiang, H. The GW Method: Basic Principles, Latest Developments and Its Applications for d- and f-electron Systems Acta. Phys.-Chim. Sin. 2010, 26, 1017-1033
27. 2: A First-Principles Study Phys. Rev. Lett. 2010, 104, 056401 10.1103/PhysRevLett.104.056401
28. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 085203 10.1103/PhysRevB.82.085203
29. 2 Crystalline Phases Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 045207 10.1103/PhysRevB.82.045207
30. 2 Under Pressure: Three Theoretical Approaches Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 045203 10.1103/PhysRevB.81.045203
31. Wang, H.; Wu, F.; Jiang, H. Electronic Band Structures of ATaO3(A = Li, Na, and K) from First-Principles Many-Body Perturbation Theory J. Phys. Chem. C 2011, 115, 16180 10.1021/jp2047294
32. Jiang, H. Structural and Electronic Properties of ZrX2 and HfX2 (X = S and Se) from First Principles Calculations J. Chem. Phys. 2011, 134, 204705 10.1063/1.3594205
33. Jiang, H. Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach J. Phys. Chem. C 2012, 116, 7664-7671 10.1021/jp300079d
34. Toroker, M. C.; Kanan, D. K.; Alidoust, N.; Isseroff, L. Y.; Liao, P.; Carter, E. A. First Principles Scheme to Evaluate Band Edge Positions in Potential Transition Metal Oxide Photocatalysts and Photoelectrodes Phys. Chem. Chem. Phys. 2011, 13, 16644 10.1039/c1cp22128k
35. Hinuma, Y.; Grüneis, A.; Kresse, G.; Oba, F. Band Alignment of Semiconductors from Density-Functional Theory and Many-Body Perturbation Theory Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 155405 10.1103/PhysRevB.90.155405
36. Grüneis, A.; Kresse, G.; Hinuma, Y.; Oba, F. Ionization Potentials of Solids: The Importance of Vertex Corrections Phys. Rev. Lett. 2014, 112, 096401 10.1103/PhysRevLett.112.096401
37. Stevanovic, V.; Lany, S.; Ginley, D. S.; Tumas, W.; Zunger, A. Assessing Capability of Semiconductors to Split Water Using Ionization Potentials and Electron Affinities Only Phys. Chem. Chem. Phys. 2014, 16, 3706-3714 10.1039/c3cp54589j
38. Abe, R.; Takata, T.; Sugihara, H.; Domen, K. Photocatalytic Overall Water Splitting Under Visible Light by TaON and WO3 with an IO3-/I- Shuttle Redox Mediator Chem. Commun. 2005, 3829-3831 10.1039/b505646b
39. Abe, R.; Higashi, M.; Domen, K. Facile Fabrication of an Efficient Oxynitride TaON Photoanode for Overall Water Splitting into H2 and O2 under Visible Light Irradiation J. Am. Chem. Soc. 2010, 132, 11828-11829 10.1021/ja1016552
40. Ho, C.-T.; Low, K.-B.; Jash, P.; Shen, H.; Snee, P. T.; Meyer, R. J. Formation of Sol Gel-Derived TaOxNy Photocatalysts Chem. Mater. 2011, 23, 4721-4725 10.1021/cm2014847
41. 5 Polymorphs: Structural Motifs and Dielectric Constant from First Principles Appl. Phys. Lett. 2010, 96, 062901 10.1063/1.3308475
42. Bredow, T.; Lumey, M.-W.; Dronskowski, R.; Schilling, H.; Pickardt, J.; Lerch, M. Structure and Stability of TaON Polymorphs Z. Anorg. Allg. Chem. 2006, 632, 1157-1162 10.1002/zaac.200500407
43. Chen, S.; Wang, L.-W. Intrinsic Defects and Electronic Conductivity of TaON: First-principles Insights Appl. Phys. Lett. 2011, 99, 222103 10.1063/1.3664346
44. 5 Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 69, 165202 10.1103/PhysRevB.69.165202
45. 5) Phys. Chem. Chem. Phys. 2013, 15, 1352-1357 10.1039/C2CP43492J
46. Yashima, M.; Lee, Y.; Domen, K. Crystal Structure and Electron Density of Tantalum Oxynitride, a Visible Light Responsive Photocatalyst Chem. Mater. 2007, 19, 588-593 10.1021/cm062586f
47. 5 J. Mater. Chem. 2001, 11, 1248-1252 10.1039/b005751g
48. Li, P.; Fan, W.; Li, Y.; Sun, H.; Cheng, X.; Zhao, X.; Jiang, M. First-Principles Study of the Electronic, Optical Properties and Lattice Dynamics of Tantalum Oxynitride Inorg. Chem. 2010, 49, 6917-6924 10.1021/ic1004819
49. Harb, M.; Sautet, P.; Nurlaela, E.; Raybaud, P.; Cavallo, L.; Domen, K.; Basset, J.-M.; Takanabe, K. Tuning the Properties of Visible-light-responsive Tantalum (Oxy)nitride Photocatalysts by Non-stoichiometric Compositions: A First-principles Viewpoint Phys. Chem. Chem. Phys. 2014, 16, 20548-20560 10.1039/C4CP03594A
50. Maeda, K.; Domen, K. New Non-Oxide Photocatalysts Designed for Overall Water Splitting under Visible Light J. Phys. Chem. C 2007, 111, 7851-7861 10.1021/jp070911w
51. Wang, S.; Wang, L.-W. Atomic and Electronic Structures of GaN/ZnO Alloys Phys. Rev. Lett. 2010, 104, 065501 10.1103/PhysRevLett.104.065501
52. Godby, R. W.; Schlüter, M.; Sham, L. J. Self-energy Operators and Exchange-correlation Potentials in Semiconductors Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 10159 10.1103/PhysRevB.37.10159
53. Burke, K.; Ernzerhof, M.; Perdew, J. P. The Adiabatic Connection Method: A Non-empirical Hybrid Chem. Phys. Lett. 1997, 265, 115-120 10.1016/S0009-2614(96)01373-5
54. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207 10.1063/1.1564060
55. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys.118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906 10.1063/1.2204597
56. Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional J. Chem. Phys. 2005, 123, 174101 10.1063/1.2085170
57. Marsman, M.; Paier, J.; Stroppa, A.; Kresse, G. Hybrid Functionals Applied to Extended Systems J. Phys.: Condens. Matter 2008, 20, 064201 10.1088/0953-8984/20/6/064201
58. Garza, A. J.; Scuseria, G. E. Predicting Band Gaps with Hybrid Density Functionals J. Phys. Chem. Lett. 2016, 7, 4165-4170 10.1021/acs.jpclett.6b01807
59. Fetter, A. L.; Walecka, J. D. Quantum Theory of Many-Particle Systems; McGraw-Hill, New York, 1971.
60. Bechstedt, F. Prinples of Surface Physics; Springer: Berlin, 2003.
61. Fall, C. J.; Binggeli, N.; Baldereschi, A. Deriving Accurate Work Functions from Thin-Slab Calculations J. Phys.: Condens. Matter 1999, 11, 2689 10.1088/0953-8984/11/13/006
62. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-energy Calculations Using a Plane-wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169 10.1103/PhysRevB.54.11169
63. Shishkin, M.; Kresse, G. Implementation and Performance of the Frequency-Dependent GW Method with the PAW Framework Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 74, 035101 10.1103/PhysRevB.74.035101
64. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953 10.1103/PhysRevB.50.17953
65. Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Phys. Rev. Lett. 2008, 100, 136406 10.1103/PhysRevLett.100.136406
66. Kresse, G.; Marsman, M.; Furthmüller, J. VASP the Guide; Universität Wien: Vienna, Austria, 2016; section 7.6.
67. Mostofi, A. A.; Yates, J. R.; Lee, Y.-S.; Souza, I.; Vanderbilt, D.; Marzari, N. Wannier90: A Tool for Obtaining Maximally-localised Wannier Functions Comput. Phys. Commun. 2008, 178, 685-699 10.1016/j.cpc.2007.11.016
68. Mitra, T. K.; Chatterjee, A.; Mukhopadhyay, S. Polarons Phys. Rep. 1987, 153, 91-207 10.1016/0370-1573(87)90087-1
69. Ping, Y.; Rocca, D.; Galli, G. Optical Properties of Tungsten Trioxide from First-Principles Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 165203 10.1103/PhysRevB.87.165203
70. Smondyrev, M. A. Diagrams in the Polaron Model Theor. Math. Phys. 1986, 68, 653-664 10.1007/BF01017794
71. Gajdoš, M.; Hummer, K.; Kresse, G.; Furthmüller, J.; Bechstedt, F. Linear Optical Properties in the Projector-Augmented Wave Methodology Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 045112 10.1103/PhysRevB.73.045112
72. Baroni, S.; de Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Phonons and Related Crystal Properties from Density-Functional Perturbation Theory Rev. Mod. Phys. 2001, 73, 515 10.1103/RevModPhys.73.515
73. Lagergren, S.; Magnéli, A. On the Tantalum-Oxygen System Acta Chem. Scand. 1952, 6, 444-446 10.3891/acta.chem.scand.06-0444
74. 5 Oxide Crystallogr. Rep. 2002, 47, 415-419 10.1134/1.1481927
75. 5 Polymorphs Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 144105 10.1103/PhysRevB.83.144105
76. Izumi, F.; Kodama, H. A New Modification of Tantalum(V) Oxide J. Less-Common Met. 1979, 63, 305-307 10.1016/0022-5088(79)90254-6
77. 5 Acta Crystallogr., Sect. B: Struct. Sci. 2000, 56, 659-665 10.1107/S0108768100005462
78. 5 Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1971, 27 (5) 1037-1044 10.1107/S056774087100342X
79. Terao, N. Structure des Oxides de Tantale Jpn. J. Appl. Phys. 1967, 6, 21 10.1143/JJAP.6.21
80. 5 Structure by First-Principles Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 55, 11155 10.1103/PhysRevB.55.11155
81. Wu, X. M.; Soss, S. R.; Rymaszewski, E. J.; Lu, T. M. Dielectric Constant Dependence of Poole-Frenkel Potential in Tantalum Oxide Thin Films Mater. Chem. Phys. 1994, 38, 297-300 10.1016/0254-0584(94)90205-4
82. Schilling, H.; Stork, A.; Irran, E.; Wolff, H.; Bredow, T.; Dronskowski, R.; Lerch, M. γ-TaON: A Metastable Polymorph of Tantalum Oxynitride Angew. Chem., Int. Ed. 2007, 46, 2931-2934 10.1002/anie.200604351
83. Armytage, D.; Fender, B. E. F. Anion Ordering in TaON: A Powder Neutron-diffraction Investigation Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1974, 30, 809-812 10.1107/S0567740874003761
84. 5 at 16 K by Time-of-Flight Neutron Diffraction Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1991, 47, 2291-2294 10.1107/S0108270191005231
85. 2 Using the Random Phase Approximation Phys. Chem. Chem. Phys. 2016, 18, 29914-29922 10.1039/C6CP04973G
86. 5 Films J. Electrochem. Soc. 1973, 120, 927 10.1149/1.2403602
87. 5) Thin Films for Advanced Dielectric Applications Mater. Sci. Eng., R 1998, 22, 269-322 10.1016/S0927-796X(97)00023-5
88. Jiang, H.; Blaha, P. GW with Linearized Augmented Planewaves Extended by High-Energy Local Orbitals Phys. Rev. B: Condens. Matter Mater. Phys. 2016, 93, 115203 10.1103/PhysRevB.93.115203
89. Faleev, S. V.; van Schilfgaarde, M.; Kotani, T. All Electron Self-Consistent GW Approximation: Application to Si, MnO, and NiO Phys. Rev. Lett. 2004, 93, 126406 10.1103/PhysRevLett.93.126406
90. Shishkin, M.; Marsman, M.; Kresse, G. Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections Phys. Rev. Lett. 2007, 99, 246403 10.1103/PhysRevLett.99.246403
91. An, W.; Wu, F.; Jiang, H.; Tian, G.-S.; Li, X.-Z. Systematic Investigation on Topological Properties of Layered GaS and GaSe under Strain J. Chem. Phys. 2014, 141, 084701 10.1063/1.4893346
92. Shishkin, M.; Kresse, G. Self-Consistent GW Calculations for Semiconductors and Insulators Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 235102 10.1103/PhysRevB.75.235102
93. Jiang, H.; Gomez-Abal, R.; Rinke, P.; Scheffler, M. Electronic Band Structure of Zirconia and Hafnia Polymorphs from the GW Perspective Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 085119 10.1103/PhysRevB.81.085119
94. Cox, P. A. Transition Metal Oxides: An Introduction to Their Electronic Structure and Properties; Clarendon Press: Oxford, U.K., 1992.
95. Woodward, P. M.; Mizoguchi, H.; Kim, Y.-I.; Stoltzfus, M. W. The Electronic Structure of Metal Oxides. In Metal Oxides: Chemistry and Applications; Fierro, J. L. G., Ed.; CRC Press: Boca Raton, FL, 2006; Chapter 6, pp 133-194.
96. Kang, G.; Kang, Y.; Han, S. Influence of Wave-Function Updates in GW Calculations on Titanates Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 155141 10.1103/PhysRevB.91.155141
97. 3: Ab Initio and GW Calculations Phys. B 2012, 407, 2632-2636 10.1016/j.physb.2012.04.013
98. 3 Ground- and Excited-State Properties from First-Principles Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 035106 10.1103/PhysRevB.77.035106
99. 5: A Joint Theoretical and Experimental Study Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 155204 10.1103/PhysRevB.90.155204
100. Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density Functional Versus Many-body Green's Function Approaches Rev. Mod. Phys. 2002, 74, 601 10.1103/RevModPhys.74.601
101. Esch, T. R.; Vidic, J.; Bredow, T. TaON Surface Energetics and Optical Spectra Phys. Status Solidi RRL 2014, 8, 587-591 10.1002/pssr.201409077
102. 5 (100) Surfaces Chem. Phys. Lett. 2013, 561562, 57-62 10.1016/j.cplett.2012.12.068
103. Wu, Y.; Chan, M. K. Y.; Ceder, G. Prediction of Semiconductor Band Edge Positions in Aqueous Environments from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 235301 10.1103/PhysRevB.83.235301
104. Ping, Y.; Sundararaman, R.; Goddard, W. A., III. Solvation Effects on the Band Edge Positions of Photocatalysts from First Principles Phys. Chem. Chem. Phys. 2015, 17, 30499-30509 10.1039/C5CP05740J
105. Pham, T. A.; Ping, Y.; Galli, G. Modelling Heterogeneous Interfaces for Solar Water Splitting Nat. Mater. 2017, Advance Online Publication, DOI: 10.1038/nmat4803.