Title :
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
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;
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
DOI :
10.1109/ICTONMW.2008.4773120
