Migration of holstein polarons in anatase tio2

Journal of Chemical Theory and Computation

Volumn 10, Issue 11, 2014, Pages 4995-5001

  Yan, Likai ^a,b   Chen, Hanning ^b  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b GEORGE WASHINGTON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84909954484     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500873s     Document Type: Article

References (65)

1. 2-anatase: Impact of Nanoparticles Morphology on Kinetic Phase Transformation Solid State Sci. 2010, 12, 989-995
2. Bak, T.; Nowotny, M. K.; Sheppard, L. R.; Nowotny, J. Mobility of Electronic Charge Carriers in Titanium Dioxide J. Phys. Chem. C 2008, 112, 12981-12987
3. 2 Pigment Particles Part. Part. Syst. Charact. 2006, 23, 159-164
4. 2 Double-layer Antireflection Coatings Sol. Energy Mater. Sol. Cells 2003, 79, 369-390
5. Popov, A. P.; Zvyagin, A. V.; Lademann, J.; Roberts, M. S.; Sanchez, W.; Priezzhev, A. V.; Myllylä, R. Designing Inorganic Light-Protective Skin Nanotechnology Products J. Biomed. Nanotechnol. 2010, 6, 432-451
6. 2 Thin Films: An Attractive Matrix for Efficient Immobilization and Spectroelectrochemical Characterization of Cytochrome c Chem. Commun. 2009, 48, 7494-7496
7. 2 J. Phys.: Condens. Matter 2012, 24, 195503-195508
8. Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode Nature 1972, 238, 37-38
9. Smalley, R. E. Future Global Energy Prosperity: The Terawatt Challenge MRS Bull. 2005, 30, 412-417
10. 2 Nanotube Arrays with High Aspect Ratios for Efficient Solar Water Splitting Nano Lett. 2005, 6, 24-28
11. Liu, Z.; Hou, W.; Pavaskar, P.; Aykol, M.; Cronin, S. B. Plasmon Resonant Enhancement of Photocatalytic Water Splitting Under Visible Illumination Nano Lett. 2011, 11, 1111-1116
12. 2 Photoanodes Adv. Mater. 2014, 26, 2262-2267
13. 2 Langmuir 2013, 29, 13647-13654
14. 2: A Density Functional Theory Characterization Phys. Rev. B 2007, 75, 195212-195221
15. 2 from Density Functional Theory J. Phys. Chem. C 2008, 113, 346-358
16. 2 Nanocrystalline Films J. Phys. Chem. C 2007, 111, 14286-14289
17. 2: A Short Review Theor. Chem. Acc. 2012, 131, 1202-1214
18. 2 Phys. Status Solidi RRL 2014, 8, 583-586
19. 2(101) Nat. Mater. 2006, 5, 665-670
20. 2 J. Phys. Chem. Lett. 2011, 2, 2223-2228
21. 2 Thin Films J. Appl. Phys. 2010, 108, 083701-083708
22. 2 Polaronic Trap States by IR-absorption: Evidence for the Existence of Hydrogenic States. Sci. Rep. 2014, 4, 10.1038/srep03808.
23. 2 Phys. Rev. Lett. 2013, 110, 196403-196407
24. Rosso, K.; Dupuis, M. Electron Transfer in Environmental Systems: A Frontier for Theoretical Chemistry Theor. Chem. Acc. 2006, 116, 124-136
25. Plata, J. J.; Márquez, A. M.; Sanz, J. F. Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study J. Phys. Chem. C 2013, 117, 14502-14509
26. Emin, D.; Holstein, T. Studies of Small-polaron Motion IV. Adiabatic Theory of the Hall Effect Ann. Phys. 1969, 53, 439-520
27. Austin, I. G.; Mott, N. F. Polarons in Crystalline and Non-crystalline Materials Adv. Phys. 2001, 50, 757-812
28. Perdew, J. P.; Zunger, A. Self-interaction Correction to Density-functional Approximations for Many-electron Systems Phys. Rev. B 1981, 23, 5048-5079
29. 3) J. Chem. Phys. 2005, 123, 074710-074720
30. Bezugly, V.; Birkenheuer, U. Multireference Configuration Interaction Treatment of Excited-state Electron Correlation in Periodic Systems: the Band Structure of Trans-polyacetylene Chem. Phys. Lett. 2004, 399, 57-61
31. Naik, I. K.; Tien, T. Y. Small-polaron Mobility in Nonstoichiometric Cerium Dioxide J. Phys. Chem. Solids 1978, 39, 311-315
32. Heitler, W.; London, F. Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik Z. Physik 1927, 44, 455-472
33. Wu, Q.; Van Voorhis, T. Extracting Electron Transfer Coupling Elements from Constrained Density Functional Theory J. Chem. Phys. 2006, 125, 164105-164113
34. Holstein, T. Studies of Polaron Motion: Part I. The Molecular-crystal Model Ann. Phys. 1959, 8, 325-342
35. Holstein, T. Studies of Polaron Motion: Part II. The Small Polaron Ann. Phys. 1959, 8, 343-389
36. Landau, L. D. Über die Bewegung der Elektronen in Kristallgitter Physik Z. Sowjetunion 1933, 3, 644-645
37. 2 Probed by THz Time-domain Spectroscopy Phys. Rev. B 2004, 69, 081101-081104
38. Fivaz, R.; Mooser, E. Electron-Phonon Interaction in Semiconducting Layer Structures Phys. Rev. 1964, 136, 833-836
39. Fehske, H.; Trugman, S. A. Numerical Solution of the Holstein Polaron Problem. In Polarons in Advanced Materials; Alexandrov, A. S., Ed. Springer: Netherlands, 2007; Vol. 103, pp 393-461.
40. Brunschwig, B. S.; Logan, J.; Newton, M. D.; Sutin, N. A Semiclassical Treatment of Electron-exchange Reactions. Application to the Hexaaquoiron(II)-hexaaquoiron(III) system J. Am. Chem. Soc. 1980, 102, 5798-5809
41. Marcus, R. A. Chemical and Electrochemical Electron-Transfer Theory Annu. Rev. Phys. Chem. 1964, 15, 155-196
42. Truhlar, D. G.; Garrett, B. C. Variational Transition State Theory Annu. Rev. Phys. Chem. 1984, 35, 159-189
43. Holstein, T. D.; Turkevich, L. A. Field Theory for the One-dimensional Optical Polaron. I. Incorporation of the Goldstone Mode and Interaction with Internal Phonons Phys. Rev. B 1988, 38, 1901-1922
44. Holstein, T. D.; Turkevich, L. A. Field Theory for the One-dimensional Optical polaron. II. Phonon-polaron Scattering Phys. Rev. B 1988, 38, 1923-1937
45. Munn, R. W.; Silbey, R. Theory of Electronic Transport in Molecular Crystals. II. Zeroth-order States Incorporating Nonlocal Linear Electron-phonon Coupling J. Chem. Phys. 1985, 83, 1843-1853
46. Michael, D.; Carmen, M. The Peierls-Hubbard Model at Weak Coupling J. Phys.: Condens. Matter 2005, 17, 2663-2670
47. 2 Particles J. Phys. Chem. B 2005, 109, 6061-6068
48. 2 Surfaces: Anatase versus Rutile J. Phys. Chem. Lett. 2011, 2, 2461-2465
49. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
50. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
51. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
52. Woon, D. E.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties J. Chem. Phys. 1994, 100, 2975-2988
53. Blöchl, P. E. Electrostatic Decoupling of Periodic Images of Planewave-expanded Densities and Derived Atomic Point Charges J. Chem. Phys. 1995, 103, 7422-7428
54. Born, M.; Oppenheimer, R. Zur Quantentheorie der Molekeln Annalen der Physik 1927, 389, 457-484
55. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram, A. Electric-field Induced Intramolecular Electron Transfer in Spiro -electron Systems and Their Suitability as Molecular Electronic Devices. A Theoretical Study J. Am. Chem. Soc. 1990, 112, 4206-4214
56. 2 Films Containing Anatase and Rutile Semicond. Sci. Technol. 2005, 20, 870-875
57. 2 Phys. Rev. B 1997, 55, 7014-7017
58. 2 (Anatase) Phys. Status Solidi A 1998, 165, R5-R6
59. Balachandran, U.; Eror, N. G. Electrical Conductivity in Non-stoichiometric Titanium Dioxide at Elevated Temperatures J. Mater. Sci. 1988, 23, 2676-2682
60. Becke, A. D. Density-functional Exchange-energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
61. 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 1988, 37, 785-789
62. 2 Starting from DFT+U J. Phys.: Condens. Matter 2012, 24, 202201-202205
63. Grätzel, M. Dye-sensitized Solar Cells J. Photochem. Photobiol. C 2003, 4, 145-153
64. Chin, X. Y.; Yin, J.; Wang, Z.; Caironi, M.; Soci, C. Mapping Polarons in Polymer FETs by Charge Modulation Microscopy in the Mid-infrared Sci. Rep. 2014, 4, 3626-3631
65. 2O for Li-air Batteries Phys. Rev. B 2012, 85, 035210-035214