Density functional theory studies of doping in titania

Molecular Simulation

Volumn 36, Issue 7-8, 2010, Pages 618-632

  Long, Run ^a   English, Niall J ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

Bi S doped; electronic structure; Ge doped; N W doped; TiO2

Indexed keywords

ACCEPTOR STATE; BAND GAP NARROWING; BI-DOPING; CO-DOPING; DONOR STATE; DOPED-TIO; ENERGY LEVEL; EXPERIMENTAL DATA; GAP STATE; IMPURITY STATE; LOWER ENERGIES; PHOTOCATALYTIC EFFICIENCY; RUTILE AND ANATASE; S STATE; VISIBLE LIGHT;

CONDUCTION BANDS; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GERMANIUM; OXIDE MINERALS; TITANIUM DIOXIDE;

DOPING (ADDITIVES);

EID: 77955465159     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927021003671582     Document Type: Article

References (66)

1. A.L. Linsebiger, G.Q. Lu, and J.T. Yates, Photocatalysis on TiO2 surfaces: Principles, mechanisms, and selected results, Chem. Rev. 95 (1995), pp. 735-758.
2. A. Fujishima and K. Honda, Electrochemical photolysis of water at a semiconductor electrode, Nature 28 (1972), pp. 37-38.
3. R. Sanjines, H. Tang, H. Berger, F. Gozzo, G. Margaritondo, and F. Levy, Photoemission spectromicroscopy was used to investigate the electronic structure of TiO2, J. Appl. Phys. 75 (1994), pp. 2945-2951.
4. J. Pascual, J. Camassel, and H. Mathieu, Fine structure in the intrinsic absorption edge of TiO2, Phys. Rev. B 18 (1978), pp. 5606-5614.
5. J.M. Herrmann, J. Disdier, and P. Pichat, Effect of chromium doping on the electrical and catalytic properties of powder titania under UV and visible illumination, Chem. Phys. Lett. 108 (1984), pp. 618-622.
6. W. Choi, A. Termin, and M.R. Hoffmann, The role of metal ion dopants in quantum-sized TiO2: Correlation between photoreactivity and charge carrier recombination dynamics, J. Phys. Chem. 98 (1994), pp. 13669-13679.
7. Y. Yamashita, M. Ichiashi, S. Taeuchi, M. Kishiguchi, and J. Anpo, Characterization of metal ion-implanted titanium oxide photocatalysts operating under visible light irradiation, Synchrotron Radiat. 6 (1999), pp. 451-452.
8. R.G. Breckenridge and W.R. Hosler, Electrical properties of titanium dioxide semiconductors, Phys. Rev. 91 (1953), pp. 793-802.
9. D.C. Cronemeyer, Infrared absorption of reduced rutile TiO2 single crystals, Phys. Rev. 113 (1959), pp. 1222-1226.
10. H. Wang and J.P. Lewis, Second-generation photocatalytic materials: Anion-doped TiO2, J. Phys.: Condens. Matter 18 (2006), pp. 421-434, and references therein.
11. S.L. Dudarev, G.A. Botton, S.Y. Savarsov, C.J. Humphreys, and A.P. Sutton, An electron-energy-loss spectra and the structural stability of nickel oxide: LSDA + U study, Phys. Rev. B 57 (1998), pp. 1505-1509.
12. J.M. Herrmann, J. Disdier, and P. Pichat, Effect of chromium doping on the electrical and catalytic properties of powder titania under UV and visible illumination, Chem. Phys. Lett. 108 (1984), pp. 618-622.
13. W. Choi, A. Termin, and M.R. Hoffmann, The role of metal ion dopants in quantum-sized TiO2: Correlation between photoreactivity and charge carrier recombination dynamics, J. Phys. Chem. 98 (1994), pp. 13669-13679.
14. N. Couselo, F.G. Garća, R.J. Candal, and M.J. Jobbágy, Tungstendoped TiO2 vs pure TiO2 photocatalysts: Effects on photobleaching kinetics and mechanism, J. Phys. Chem. C 112 (2008), pp. 1094-1100.
15. Y. Yang, H.Y. Wang, X. Li, and C. Wang, Electrospun mesoporous W6+-doped TiO2 thin films for efficient visible-light photocatalysis, Mater. Lett. 63 (2009), pp. 331-333.
16. R. Long,Y.Dai, and B.B.Huang,Geometric and electronic properties of Sn-doped TiO2 from first-principles calculations, J. Phys. Chem. C 113 (2009), pp. 650-653.
17. R. Asahi, T. Morikawa, T. Ohwaki, K. Aoki, and Y. Taga, Visiblelight photocatalysis in nitrogen-doped titanium oxides, Science 293 (2001), pp. 269-271.
18. H. Irie, Y. Watanabe, and K. Hashimoto, Nitrogen-concentration dependence on photocatalytic activity of TiO2-xNx powders, J. Phys. Chem. B 107 (2003), pp. 5483-5486.
19. T. Umebayashi, Y. Yamaki, H. Itoh, and K. Asai, Band gap narrowing of titanium dioxide by sulfur doping, Appl. Phys. Lett. 81 (2002), pp. 454-456.
20. D. Chen, D. Yang, Q. Wang, and Y. Jiang, Effects of boron doping on photocatalytic activity and microstructure of titanium dioxide nanoparticles, Ind. Eng. Chem. Res. 45 (2006), pp. 4110-4116.
21. T. Umebayashi, Y. Yamaki, S. Yamamoto, A. Miyashita, S. Tanaka, and K. Asahi, Sulfur-doping of rutile-titanium dioxide by ion implantation: Photocurrent spectroscopy and first-principles band calculation studies, J. Appl. Phys. 93 (2003), pp. 5156-5161.
22. H.X. Li, X.Y. Zhang, Y.N. Huo, and J. Zhu, Supercritical preparation of a highly active S-doped TiO2 photocatalyst for methylene blue mineralization, Environ. Sci. Technol. 41 (2007), pp. 4410-4414.
23. I.E. Grey, C. Li, C.M. Macrae, and L.A. Bursill, Boron incorporation into rutile. Phase equilibria and structure considerations, J. Solid State Chem. 127 (1996), pp. 240-247.
24. S. Sakthivel and H. Kisch, Daylight photocatalysis by carbonmodified titanium dioxide, Angew. Chem., Int. Ed. 42 (2003), pp. 4908-4911.
25. S.U.M. Khan, M. Al-Shahry, and W.B. Ingler, Jr, Efficient photochemical water splitting by a chemically modified n-TiO2, Science 297 (2002), pp. 2243-2245.
26. T. Ohno, T. Tsubota, K. Nishijima, and Z. Miyamoto, Degradation of methylene blue on carbonate species-doped TiO2 photocatalysts under visible light, Chem. Lett. 33 (2004), pp. 750-751.
27. E. Barborini, A.M. Conti, I.N. Kholmanov, P. Miseri, A. Podestà, P. Milani, C. Cepek, O. Sakho, R. Macovez, and M. Sancrotti, Nanostructured TiO2 films with 2 eV optical gap, Adv. Mater. 17 (2005), pp. 1842-1846.
28. J.Y. Lee, J. Park, and J.H. Cho, Electronic properties of N-and C-doped TiO2, Appl. Phys. Lett. 87 (2005), pp. 011904-011906.
29. J. Li and H.C. Zeng, Hollowing Sn-doped TiO2 nanospheres via Ostwald ripening, J. Am. Chem. Soc. 129 (2007), pp. 15839-15847.
30. H. Uchiyama and H. Imai, Crystal growth of metastable rutile-type TixSn1-xO2 solid solutions in an aqueous system, Chem. Commun. 48 (2005), pp. 6014-6016.
31. R. Long,Y.Dai, and B.B.Huang, Geometric and electronic properties of Sn-doped TiO2 from first-principles calculations, J. Phys. Chem. C 113 (2009), pp. 650-653.
32. R. Long, Y. Dai, M. Guo, and B.B. Huang, Energetic and electronic properties of X-(Si, Ge, Sn, Pb) doped TiO2 from first-principles, Phys. Chem. Chem. Phys. 11 (2009), pp. 8165-8172.
33. S.Chatterjee andA.Chatterjee,Optoelectronic properties of Ge-doped TiO2 nanoparticles, Jpn J. Appl. Phys. 47 (2008), pp. 1136-1139.
34. Y.Q. Gai, J.B. Li, S.S. Li, J.B. Xia, and S.H. Wei, Design of narrowgap TiO2: A passivated codoping approach for enhanced photoelectrochemical activity, Phys. Rev. Lett. 102 (2009), pp. 036402-036405.
35. Y. Wang, Y.L. Meng, H.M. Ding, Y.K. Shan, X. Zhao, and X.Z. Tang, A highly efficient visible-light-activated photocatalyst based on bismuth-and sulfur-codoped TiO2, J. Phys. Chem. C 112 (2008), pp. 6620-6626.
36. R. Long and N.J. English, Synergistic effects of Bi/S codoping on visible light-activated anatase TiO2 photocatalysts from first principles, J. Phys. Chem. C 113 (2009), pp. 8373-8377.
37. W.R. Duncan and O.V. Prezhdo, Temperature independence of the photoinduced electron injection in dye-sensitized TiO2 rationalized by ab initio time-domain density functional theory, J. Am. Chem. Soc. 130 (2008), pp. 9756-9762.
38. B.F. Gao, Y. Ma, Y.A. Cao, W.S. Yang, and J.N. Yao, Great enhancement of photocatalytic activity of nitrogen-doped titania by coupling with tungsten oxide, J. Phys. Chem. B 110 (2006), pp. 14391-14397.
39. Y.F. Shen, T.Y. Xiong, T.F. Li, and K. Yang, Tungsten and nitrogen co-doped TiO2 nano-powders with strong visible light response, Appl. Catal. B: Environ. 83 (2008), pp. 177-185.
40. R. Long and N.J. English, First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania, Appl. Phys. Lett. 94 (13) (2009), pp. 132102-132104.
41. J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), pp. 3865-3868.
42. M. Lazzeri, A. Vittadani, and A. Selloni, Structure and energetics of stoichiometric TiO2 anatase surfaces, Phys. Rev. B 63 (2001), pp. 155409 (1)-(9).
43. M. Fuchs and M. Scheffler, Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using densityfunctional theory, Comput. Phys. Commun. 119 (1999), pp. 67-98.
44. J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman, CPMD 3.11.0, MPI für Festkörperforschung, Stuttgart and IBM Zurich Research Laboratory, 2006.
45. J.P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B 45 (1992), pp. 13244-13249.
46. G. Kresse and J. Hafner, Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium, Phys. Rev. B 49 (1994), pp. 14251-14269.
47. G. Kresse and J. Furthermuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996), pp. 11169-11186.
48. H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976), pp. 5188-5192.
49. E.R. Davidson, Matrix eigenvector methods, in Methods in Computational Molecular Physics, G.H.F. Diercksen and S.Wilson, eds., Reidel, Dordrecht, 1983, p. 95.
50. S. Wilson, NATO Advanced Study Institute, Series C, Vol.113, Plenum, New York, 1983, p. 95.
51. V.I. Anisimov, J. Zaanen, and O.K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B 44 (1991), pp. 943-954.
52. A.E. Bocquet, T. Mizokawa, K. Morikawa, A. Fujimori, S. Barman, R.K. Maiti, D.D. Sarma, Y. Tokura, and M. Onoda, Electronic structure of early 3d-transition-metal oxides by analysis of the 2p core-level photoemission spectra, Phys. Rev. B 53 (1996), pp. 1161-1170.
53. K. Okada, T. Uozumi, and A. Kotani, Split-off state formation in the final state of photoemission in Ti compounds, J. Phys. Soc. Jpn 63 (1994), pp. 3176-3184.
54. T. Uozumi, K. Okada, and A. Kotani, Electronic structures of Ti and Voxides: Calculation of valence photoemission and bremsstrahlung isochromat spectra, J. Phys. Soc. Jpn 62 (1993), pp. 2595-2599.
55. A. Tanaka and T. Jo, Resonant 3d, 3p and 3s photoemission in transition metal oxides predicted at 2p threshold, J. Phys. Soc. Jpn 63 (1994), pp. 2788-2807.
56. C.J. Calzado, N.C. Hernánda, and J.F. Sanz, Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface, Phys. Rev. B 77 (2008), 045118-1-10.
57. K.S. Yang, Y. Dai, B.B. Huang, and M.H. Whangbo, Density functional characterization of the visible-light absorption in substitutional C-anion-and C-cation-doped TiO2, J. Phys. Chem. C 113 (2009), pp. 2624-2629.
58. J.K. Burdett, T. Hughbandks, G.J.J. Miller, W. Richardson, and J. Smith, Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K, J. Am. Chem. Soc. 109 (1987), pp. 3639-3646.
59. G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36 (2006), pp. 354-360.
60. E. Sanville, S.D. Kenny, R. Smith, and G. Henkelman, Improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28 (2007), pp. 899-908.
61. D.R. Lide (ed.), CRC Handbook of Chemistry and Physics, 87th ed., Taylor & Francis, London, 2006.
62. S. Rengaraj, X.Z. Li, P.A. Tanner, Z.F. Pan, and G.K.H. Pang, Photocatalytic degradation of methylparathion-An endocrine disruptor by Bi3+-doped TiO2, J. Mol. Catal. A: Chem. 247 (2006), pp. 36-43.
63. H. Irie, Y. Watanabe, and K. Hashimoto, Carbon-doped anatase TiO2 powders as a visible-light sensitive photocatalyst, Chem. Lett. 32 (2003), pp. 772-773.
64. Z.Y. Zhao and Q.J. Liu, Designed highly effective photocatalyst of anatase TiO2 codoped with nitrogen and vanadium under visiblelight irradiation using first-principles, Catal. Lett. 124 (2008), pp. 111-117.
65. J. Tang, Z. Zou, and J. Ye, Photocatalytic decomposition of organic contaminants by Bi2WO6 under visible light irradiation, Catal. Lett. 92 (2004), pp. 53-56.
66. J. Tang and J. Ye, Photocatalytic and photophysical properties of visible-light-driven photocatalyst ZnBi12O20, Chem. Phys. Lett. 410 (2005), pp. 104-107.