Mobile Polaronic States in α-MoO3: An ab Initio Investigation of the Role of Oxygen Vacancies and Alkali Ions

ACS Applied Materials and Interfaces

Volumn 8, Issue 17, 2016, Pages 10911-10917

  Tahini, Hassan A ^a   Tan, Xin ^a   Lou, Shi Nee ^a   Scott, Jason ^a   Amal, Rose ^a   Ng, Yun Hau ^a   Smith, Sean C ^a  

^a UNIVERSITY OF NEW SOUTH WALES   (Australia)

Author keywords

DFT; electronic structure; oxygen vacancies; polarons; MoO3

Indexed keywords

BINDING ENERGY; BOROSILICATE GLASS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; IONS; MOLYBDENUM OXIDE; OXYGEN; POLARONS;

AB INITIO INVESTIGATION; COMPLEX DISSOCIATION; CRYSTALLOGRAPHIC DIRECTIONS; DELOCALIZED ELECTRON; ELECTRONIC CONDUCTIVITY; FIRST PRINCIPLES; MIGRATION ENERGY; SOURCE OF ELECTRONS;

OXYGEN VACANCIES;

EID: 84970028059     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.6b00287     Document Type: Article

References (39)

1. Rao, C. N. R. Transition Metal Oxides Annu. Rev. Phys. Chem. 1989, 40 (1) 291-326 10.1146/annurev.pc.40.100189.001451
2. Cox, P. A. Transition Metal Oxides: An Introduction to Their Electronic Structure and Properties; The International Series of Monographs on Chemistry; Oxford University Press: Oxford, U.K., 2010.
3. Yang, Z.; Ko, C.; Ramanathan, S. Oxide Electronics Utilizing Ultrafast Metal-Insulator Transitions Annu. Rev. Mater. Res. 2011, 41 (1) 337-367 10.1146/annurev-matsci-062910-100347
4. 2: Similarities and Differences between the Ti Self-Interstitial and the O Vacancy in Bulk Rutile and Anatase Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92 (4) 045204 10.1103/PhysRevB.92.045204
5. Lee, S.-H.; Kim, Y.-H.; Deshpande, R.; Parilla, P. A.; Whitney, E.; Gillaspie, D. T.; Jones, K. M.; Mahan, A. H.; Zhang, S.; Dillon, A. C. Reversible Lithium-Ion Insertion in Molybdenum Oxide Nanoparticles Adv. Mater. 2008, 20 (19) 3627-3632 10.1002/adma.200800999
6. 2 Thin Film Gas Sensors Sens. Actuators, B 2001, 77 (1-2) 472-477 10.1016/S0925-4005(01)00737-7
7. 3 Sens. Actuators, B 2010, 145 (1) 13-19 10.1016/j.snb.2009.11.007
8. 3 Fibers by Complementary In Situ EXAFS/EDXRD Techniques Angew. Chem., Int. Ed. 2005, 44 (35) 5643-5647 10.1002/anie.200500514
9. 3(110) Crystalline Plane on Its Self-Charging Photoelectrochemical Properties Sci. Rep. 2014, 4 (110) 7428 10.1038/srep07428
10. 3: Modulating Structural Distortion through pH Adjustment ChemSusChem 2014, 7 (7) 1934-1941 10.1002/cssc.201400047
11. 3, a DFT+U Study Phys. Chem. Chem. Phys. 2005, 7 (22) 3819 10.1039/b511044k
12. 3 Solid State Ionics 1994, 68 (1-2) 111-116 10.1016/0167-2738(94)90245-3
13. 3: A DFT and DFT+U Study J. Mater. Chem. A 2013, 1 (5) 1778-1784 10.1039/C2TA00839D
14. 3 J. Phys. Chem. C 2014, 118 (29) 15565-15572 10.1021/jp503065x
15. 2 J. Chem. Phys. 2010, 133 (14) 144708 10.1063/1.3492449
16. 2 Rutile (110) Surface Surf. Sci. 2007, 601 (21) 5034-5041 10.1016/j.susc.2007.08.025
17. Huang, G.-Y.; Wang, C.-Y.; Wang, J.-T. Detailed Check of the LDA+U and GGA+U Corrected Method for Defect Calculations in Wurtzite ZnO Comput. Phys. Commun. 2012, 183 (8) 1749-1752 10.1016/j.cpc.2012.03.017
18. Qiao, L.; Chai, C.; Yang, Y.; Yu, X.; Shi, C. Strain Effects on Band Structure of Wurtzite ZnO: A GGA+U Study J. Semicond. 2014, 35 (7) 073004 10.1088/1674-4926/35/7/073004
19. 3(010) J. Phys. Chem. C 2012, 116 (49) 25757-25764 10.1021/jp304122n
20. 3 J. Phys. Chem. C 2009, 113 (26) 11399-11407 10.1021/jp9017212
21. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118 (18) 8207 10.1063/1.1564060
22. 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 (21) 219906 10.1063/1.2204597
23. Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for Mixing Exact Exchange with Density Functional Approximations J. Chem. Phys. 1996, 105 (22) 9982 10.1063/1.472933
24. Cococcioni, M.; de Gironcoli, S. Linear Response Approach to the Calculation of the Effective Interaction Parameters in the LDA+U Method Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71 (3) 035105 10.1103/PhysRevB.71.035105
25. Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N. Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach Phys. Rev. Lett. 2006, 97 (10) 103001 10.1103/PhysRevLett.97.103001
26. 4 and Their Association with Lithium Ions and Vacancies Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73 (10) 104301 10.1103/PhysRevB.73.104301
27. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113 (22) 9901 10.1063/1.1329672
28. Sheppard, D.; Terrell, R.; Henkelman, G. Optimization Methods for Finding Minimum Energy Paths J. Chem. Phys. 2008, 128 (13) 134106 10.1063/1.2841941
29. 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 (16) 11169-11186 10.1103/PhysRevB.54.11169
30. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59 (3) 1758-1775 10.1103/PhysRevB.59.1758
31. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27 (15) 1787-1799 10.1002/jcc.20495
32. Kihlborg, L. Least Squares Refinement of the Crystal Structure of Molybdenum Trioxide Ark. Kemi 1963, 21, 357-364
33. 3 Catalysts J. Catal. 1993, 142 (1) 226-236 10.1006/jcat.1993.1203
34. 2 J. Phys. Chem. C 2010, 114 (010) 4636-4645 10.1021/jp9093172
35. 3 Single Crystals Phys. Status Solidi B 1975, 72 (2) K161-K164 10.1002/pssb.2220720261
36. Sabhapathi, V. K.; Hussain, O. M.; Uthanna, S.; Jayarama Reddy, P. Structural and Electrical Properties of Electron Beam Evaporated Molybdenum Trioxide Films Mater. Lett. 1994, 20 (3-4) 175-178 10.1016/0167-577X(94)90083-3
37. 2 Phys. Status Solidi RRL 2013, 7 (3) 199-203 10.1002/pssr.201206464
38. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82 (14) 144119 10.1103/PhysRevB.82.144119
39. Dieterle, M.; Weinberg, G.; Mestl, G. Raman Spectroscopy of Molybdenum Oxides Phys. Chem. Chem. Phys. 2002, 4 (5) 812-821 10.1039/b107012f