Effects of lanthanide doping on electronic structures and optical properties of anatase TiO2 from density functional theory calculations

Journal of Physics D: Applied Physics

Volumn 41, Issue 8, 2008, Pages

  Zhao, Zongyan ^a   Liu, Qingju ^a  

^a YUNNAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ENZYME KINETICS; OPTICAL PROPERTIES; TITANIUM DIOXIDE;

LANTHANIDE DOPING; PHOTOCATALYTIC ACTIVITY; PLANE-WAVE ULTRASOFT PESUDOPOTENTIALS METHODS; SUPERCELLS;

RARE EARTH ELEMENTS;

EID: 42549106755     PISSN: 00223727     EISSN: 13616463     Source Type: Journal    
DOI: 10.1088/0022-3727/41/8/085417     Document Type: Article

References (44)

1. Fujishima A and Honda K 1972 Nature 238 37-8
2. Hoffmann M R, Martin S T, Choi W and Bahnemannt D W 1995 Chem. Rev. 95 69-96
3. Volodin A M 2000 Catal. Today 58 103-14
4. Kako T, Zou Z, Katagiri M and Ye J 2007 Chem. Mater. 19 198-202
5. Gole J L, Stout J D, Burda C, Lou Y and Chen X 2004 J. Phys. Chem. B 108 1230-40
6. Zhao Z and Liu Q 2008 J. Phys. D: Appl. Phys. 41 025105
7. Asahi R, Morikawa T, Ohwaki T, Aoki K and Taga Y 2001 Science 293 269-71
8. Ohno T, Akiyoshi M, Umebayashi T, Asai K, Mitsui T and Matsumura M 2004 Appl. Catal. A 98 255-8
9. Fujii H, Inata K, Ohtaki M, Eguchi K and Arai H 2001 J. Mater. Sci. 36 527-32
10. Anpo M and Takeuchi M 2003 J. Catal. 216 505-16
11. Otaka H, Kira M, Yano K, Ito S, Mitekura H, Kawata T and Matsui F 2004 J. Photochem. Photobiol. A: Chem. 164 67-73
12. Liang C and Li F 2008 Dyes Pigments 76 477-84
13. Zhang Y, Zhang H, Xu Y and Wang Y 2004 J. Solid State Chem. 177 3490-8
14. Zhou W and Zheng Y 2006 Appl. Surf. Sci. 253 1387-92
15. Xu A, Gao Y and Xu H 2002 J. Catal. 207 151-7
16. Wang Y, Cheng H, Hao Y, Ma J, Li W and Cai S 1999 J. Mater. Sci. Lett. 18 127-9
17. Wang Y, Cheng H, Hao Y, Ma J, Li W and Cai S 1999 Thin Solid Films 349 120-5
18. Ranjit K T, Cohen H, Willner I, Bossmann S H and Braun A M 1999 J. Mater. Sci. 34 5273-80
19. Ranjit K T, Willner I, Bossmann S H and Braun A M 2001 Environ. Sci. Tech. 35 1544-9
20. Matsuo S, Sakaguchi N, Yamada K, Matsuo T and Wakita H 2004 Appl. Surf. Sci. 228 233-44
21. Asahi R and Taga Y 2000 Phys. Rev. B 61 7459-65
22. Li D and Ohashi N 2005 J. Solid State Chem. 178 3293-302
23. Umebayashi T and Yamaki T 2002 J. Phys. Chem. Sol. 63 1909-20
24. Karvinen S, Hirva P and Pakkanen T A 2003 J. Mol. Struct.: THEOCHEM. 626 271-7
25. Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter. 14 2717-44
26. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566-9
27. Perdew J P and Zunger A 1981 Phy. Rev. B 23 5048-79
28. Godby R W, Schluter M and Sham L J 1988 Phys. Rev. B 37 10159-75
29. Burdett J K, Hughbandks T, Miller G J, Richardson J W and Smith J V 1987 J. Am. Chem. Soc. 109 3639-46
30. Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N and Stampfl C 2005 Phys. Rev. Lett. 95 256404
31. Sato J, Kobayashi H and Inoue Y 2003 J. Phys. Chem. B 107 7970-5
32. Li F B, Li X Z, Ao C H, Lee S C and Hou M F 2005 Chemosphere 59 787-800
33. Rodriguez-Talavera R, Vargas S, Arroyo-Murillo R, Montiel-Campos R and Haro-Poniatowski E 1997 J. Mater. Res. 12 439-43
34. Lide D R 2003-2004 CRC Handbook of Chemistry and Physics 84th edn (Boca Raton, FL: CRC Press)
35. Lee J Y, Park J and Cho J H 2005 Appl. Phys. Lett. 87 011904
36. Long M, Cai W, Wang Z and Liu G 2006 Chem. Phys. Lett. 420 71-6
37. Goodenough J B and Hamnett A 1984 Landolt-Börnstein (New Series vol III/17 g) ed O Madelung (Berlin: Springer)
38. Stampfl C and Van de Walle C G 1999 Phys. Rev. B 59 5521-35
39. Perdew J P and Levy M 1983 Phys. Rev. Lett. 51 1884-7
40. Boschloo G K, Goossens A and Schoonman J 1997 J. Electrochem. Soc. 144 1311-7
41. Henderson B and Imbusch G F 1989 Optical Spectroscopy of Inorganic Solids (Oxford: Clarendon)
42. Linsebigler A L, Lu G Q and Yates J T Jr 1995 Chem. Rev. 95 735-58
43. Tang J and Ye J 2005 Chem. Phys. Lett. 410 104-7
44. Kim Y I, Atherton S J, Brigham E S and Mallouk T E 1993 J. Phys. Chem. 97 11802-10