Electronic and optical properties of pure and Mo doped anatase TiO 2 using GGA and GGAU calculations

Physica B: Condensed Matter

Volumn 407, Issue 17, 2012, Pages 3610-3616

  Khan, Matiullah ^a   Xu, Junna ^a   Chen, Ning ^a   Cao, Wenbin ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Absorption peak; Anatase TiO 2; First principle theory; GGAU; Mo doped anatase TiO 2

Indexed keywords

ABSORPTION EDGES; ABSORPTION PEAKS; ANATASE TIO; CARRIER RECOMBINATION; CONDUCTION-BAND MINIMUM; DIRECT BAND GAP; DOPING CONCENTRATION; ELECTRON HOLE PAIRS; FIRST-PRINCIPLE THEORY; GGAU; PHOTOCATALYTIC ACTIVITIES; TIO; VISIBLE LIGHT ABSORPTION; VISIBLE LIGHT PHOTOCATALYTIC ACTIVITY; VISIBLE LIGHT REGION; VISIBLE REGION;

CARRIER CONCENTRATION; CONDUCTION BANDS; ENERGY GAP; OPTICAL PROPERTIES; PHOTOCATALYSIS; PHOTOCATALYSTS;

TITANIUM DIOXIDE;

EID: 84863008849     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2012.05.037     Document Type: Article

References (22)

1. K. Yang, Y. Dai, and B. Huang Chem. Phys. Lett. 456 2008 71
2. F. Hossain, L. Sheppard, J. Nowotny, and G.E. Murch J. Phys. Chem. Solids 69 2008 1820
3. R. Long, and N.J. English Chem. Phys. Lett. 498 2010 338
4. L.G. Devi, B.N. Murthy, and S.G. Kumar J. Mol. Catal. A: Chem. 308 2009 174
5. X. Han, and G. Shao J. Phys. Chem. C 115 2011 8274
6. L. Mi, P. Xu, H. Shen, and P. Wang Appl. Phys. Lett. 90 2007 171909
7. Y. Yang, X. Li, J. Chen, and L. Wang J. Photochem. Photobiol. A 163 2004 517
8. H.Y. Kim, H.M. Lee, R.G.S. Pala, V. Shapovalov, and H. Metiu J. Phys. Chem. C 112 2008 12398
9. X. Yu, C. Li, Y. Ling, T. Tang, Q. Wu, and J. Kong J. Alloys Compd. 507 2010 33
10. M.S. Jeon, W.S. Yoon, H. Joo, T.K. Lee, and H. Lee Appl. Surf. Sci. 165 2010 209
11. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1997 1505
12. F. Spadavecchia, G. Cappelletti, S. Ardizzone, M. Ceotto, and L. Falciola J. Phys. Chem. C 115 2011 6381
13. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, and M.C. Payne Z. Kristallogr. 220 2005 567
14. W. Shi, Q. Chen, Y. Xu, D. Wu, and C. Huo Appl. Surf. Sci. 257 2011 3000
15. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen J. Comput. Phys. 131 1997 233
16. J. Sun, H. Wang, J. He, and Y. Tian Phys. Rev. B 71 2005 125132
17. S.M. Baizaee, and N. Mousavi Physica B 404 2009 2111
18. H. Damany, and P. Laporte Opt. Commun. 16 1976 272
19. Z. Zhou, M. Li, and L. Guo J. Phys. Chem. Solids 71 2010 1707
20. L. Mi, Y. Zhang, and P.N. Wang Chem. Phys. Lett. 458 2008 341
21. L.D. Finkelstein, E.I. Zabolotzky, M.A. Korotin, S.N. Shamin, S.M. Butorin, E.Z. Kurmaev, and J. Nordgren X-Ray Spectrom. 31 2002 414
22. R. Long, and N.J. English Phys. Rev. B 83 2011 155209