Electronic Structure and Defect States of Transition Metal Doped Rutile TiO₂

Abstract:

The electronic structure and defect states of 6.25% transition metal (TM = Fe and Co) doped rutile titanium dioxide were investigated by ab initio ultrasoft pseudopotential plane wave method based on density functional theory. When a Fe or Co atom was substituted for a Ti site of TiO2 lattice, additional unoccupied 3d-states of TM appeared as defect states in band-gap and occupied 3d-states represented metallic behavior (half-filled states).It was found that two occupied defect states and one half-filled defect state were the 3d-states of TM from the calculation of band decomposed charge density. The higher unoccupied states were hybridized with unoccupied oxygen 2p-states and located at the middle of band-gap.

• Periodical: Solid State Phenomena (Volumes 124-126)
• Pages: 787-790
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.124-126.787
• Online since: June 2007
• Authors: Yoon Suk Kim, Sung Ho Lee, Kyung Sub Lee, Yong Chae Chung
• Keywords: Defect States, Density Function Theory (DFT), Electronic Structure, Transition Metal Doped TiO₂

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