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Lattice and electronic effects in rutile TiO2 containing charged oxygen defects from ab initio calculations

Published online by Cambridge University Press:  31 January 2011

Seong-Geon Park ,
Blanka Magyari-Köpe  and
Yoshio Nishi
Seong-Geon Park
Affiliation:
[email protected], Stanford University, Stanford, United States
Blanka Magyari-Köpe
Affiliation:
[email protected], Stanford University, Stanford, United States
Yoshio Nishi
Affiliation:
[email protected], Stanford University, Stanford, United States
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Abstract

We performed first-principle simulation for the study of oxygen vacancy defect in rutile TiO2 based on density functional theory. The effects of a vacancy on the electronic structure of rutile TiO2 were studied. Here we have employed neutral and charged oxygen vacancy in the supercell to address the resistance switching mechanism. Neutral vacancy induces the band gap states at deep level, ∼0.7 eV below the conduction band minimum, which is occupied by highly localized electrons. The calculation results of positively charged oxygen vacancy show that larger atomic relaxation surrounding oxygen vacancy results in the stretching of Ti-O bond around vacancy, thus band gap states are formed near the conduction band minimum.

Keywords

simulationmemorydefects
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1160: Symposium H – Materials and Physics for Nonvolatile Memories , 2009 , 1160-H11-11
Copyright
Copyright © Materials Research Society 2009

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