NDLI: First-principles study of resistance switching in rutile TiO2 with oxygen vacancy

Content Provider	IEEE Xplore Digital Library
Author	Seong-Geon Park Magyari-Kope, B. Nishi, Y.
Copyright Year	2008
Description	Author affiliation: Dept. of Mater. Sci. & Electr. Eng., Stanford Univ., Stanford, CA, USA (Seong-Geon Park; Magyari-Kope, B.; Nishi, Y.)
Abstract	The electronic properties of defective rutile $TiO_{2}$ with oxygen vacancy were studied by ab initio methods to understand resistance switching mechanism for non-volatile memory applications. Density functional theory calculations employing the Hubbard-U on-site correction to the local density approximation (LDA) were performed to determine the structural and electronic modifications introduced by oxygen vacancy formation in bulk $TiO_{2}.$ It has been found that introducing on-site Coulomb interaction between 2p electrons $(U^{p})$ in addition to on-site Coulomb interaction between 3d electrons $(U^{d}),$ a corrected description of the band gap state induced by the oxygen vacancy is obtained. The calculated band gap energy within the $LDA+U^{d+p}$ method is in excellent agreement with the experimental value of 3.0 eV. We find that the oxygen vacancy produces a defect state within the band gap. This state is occupied by two electrons that are highly localized on Ti 3d orbitals of the nearest Ti atoms to the vacancy. The defect state is not a shallow donor, but a deep level at ~0.7 eV below the conduction band edge, indicating that the electron doping at room temperature is not favorable. The atomic relaxation effects are mainly on the Ti and O atoms in the immediate vicinity of the vacancy, however the induced displacements are rather small. The electrons localize on Ti after vacancy creation, and therefore a spatial electronic charge redistribution is observed. This change in electronic density around the vacancy increases the possibility of electron hopping in multi-vacancy systems that align to form a conductive path and ultimately lead to the low resistance state.
Starting Page	1
Ending Page	5
File Size	518188
Page Count	5
File Format	PDF
ISBN	9781424436590
DOI	10.1109/NVMT.2008.4731193
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2008-11-11
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Orbital calculations Photonic band gap oxygen vacancy LDA Electric resistance Electrodes Materials science and technology Nonvolatile memory USA Councils resistance switching Density functional theory ReRAM Linear discriminant analysis band gap state Electrons TiO2
Content Type	Text
Resource Type	Article

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