DFTa description on electronic structure of Fe, Co and Ni doped rutile

Author

Anak, B. ; Bencharif, L. ; Bencharif, M.

Author_Institution

Lab. de Chimie des Mater., Univ. Mentouri Constantine, Constantine

fYear

2008

fDate

11-13 Dec. 2008

Firstpage

1

Lastpage

1

Abstract

To characterize the doping effects on rutile, the electronic structures of Fe, Co and Ni doped titanium dioxide were investigated through band structure calculations by first-principles simulation with ABINIT code. The results showed the 3d and 2p unoccupied mixed states appeared in the forbidden band. This decreases the transition energy for electrons and can improve the absorption of TiO₂ in visible-light region.

Keywords

ab initio calculations; band theory; cobalt; density functional theory; doping; energy gap; iron; mixed state; nickel; titanium compounds; visible spectra; ABINIT code; DFT; TiO₂:Co; TiO₂:Fe; TiO₂:Ni; band structure calculations; cobalt doped rutile; density functional theory; doping effect; electronic structure; first-principles simulation; forbidden band; iron doped rutile; mixed state; nickel doped rutile; titanium dioxide; transition energy; visible-light absorption; Density functional theory; Doping; Electromagnetic wave absorption; Electrons; Iron; Titanium; Co; Fe; Ni doped TiO2; density functional theory; density of states; electronic structure;

fLanguage

English

Publisher

ieee

Conference_Titel

Mediterranean Winter, 2008. ICTON-MW 2008. 2nd ICTON

Conference_Location

Marrakech

Print_ISBN

978-1-4244-3484-8

Electronic_ISBN

978-1-4244-3485-5

Type

conf

DOI

10.1109/ICTONMW.2008.4773120

Filename

4773120