First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2

被引：23

作者：

Hou Xing-Gang ^{[1
]}

Liu An-Dong ^{[2
]}

Huang Mei-Dong ^{[1
]}

Liao Bin ^{[2
]}

Wu Xiao-Ling ^{[2
]}

机构：

[1] Tianjin Normal Univ, Dept Phys, Tianjin 300387, Peoples R China

[2] Beijing Normal Univ, Key Lab Beam Technol & Mat Modificat, Minist Educ, Beijing 100875, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2009年 / 26卷 / 07期

关键词：

VISIBLE-LIGHT IRRADIATION; ION; FILM;

D O I：

10.1088/0256-307X/26/7/077106

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structures of Ag-doped rutile and anatase TiO2 are studied by first-principles band calculations based on density functional theory with the full-potential linearized-augmented-plane-wave method. New occupied bands are found between the band gaps of both Ag-doped rutile and anatase TiO2. The formation of these new bands can be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption.

引用

页数：4

共 17 条

[1] Photoinduced reactivity of titanium dioxide [J].

Carp, O ;

Huisman, CL ;

Reller, A .

PROGRESS IN SOLID STATE CHEMISTRY, 2004, 32 (1-2) :33-177

[2] Ab initio calculations of electronic properties of pure and Ge doped anatase TiO2 [J].

Chen, Q ;

Cao, HH .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 723 (1-3) :135-138

[3]

Fujishima A., 2000, J. Photochem. Photobiol. C: Photochem. Rev., V1, P1, DOI [10.1016/S1389-5567(00)00002-2, DOI 10.1016/S1389-5567(00)00002-2]

[4] Modification of TiO2 photocatalytic films by V+ ion implantation [J].

Hou, XG ;

Hao, FH ;

Fan, B ;

Gu, XN ;

Wu, XY ;

Liu, AD .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2006, 243 (01) :99-102

[5] First principles calculations on anatase implanted by V+ [J].

Hou Xing-Gang ;

Liu An-Dong .

ACTA PHYSICA SINICA, 2007, 56 (08) :4896-4900

[6] Correlation of electronic structures and crystal structures with photocatalytic properties of undoped, N-doped and I-doped TiO2 [J].

Long, MC ;

Cai, WM ;

Wang, ZP ;

Liu, GZ .

CHEMICAL PHYSICS LETTERS, 2006, 420 (1-3) :71-76

[7] First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure [J].

Matsushima, Shigenori ;

Takehara, Kenji ;

Yamane, Hirokazu ;

Yamada, Kenji ;

Nakamura, Hiroyuki ;

Arai, Masao ;

Kobayashi, Kenkichiro .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2007, 68 (02) :206-210

[8]

Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865

[9] Solid state calculations using WIEN2k [J].

Schwarz, K ;

Blaha, P .

COMPUTATIONAL MATERIALS SCIENCE, 2003, 28 (02) :259-273

[10] Silver negative-ion implantation to sol-gel TiO2 film for improving photocatalytic property under fluorescent light [J].

Tsuji, H ;

Sakai, N ;

Sugahara, H ;

Gotoh, Y ;

Ishikawa, J .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2005, 237 (1-2) :433-437

← 1 2 →