Oxygen polyvacancy in anatas as a filament: first principle investigation

33rd International Conference on the Physics of Semiconductors

Perevalov, T.V.^1,2 ; Islamov, D.R.^1,2

Rzhanov Institute of Semiconductor Physics SB RAS, Novosibirsk

630090, Russia^1

Novosibirsk State University, Novosibirsk

630090, Russia^2

关键词: Conductive filaments;    Crystallographic directions;    First principles;    Oxygen deficient;    Quantum-chemical simulations;    Resistive switching;    Spatial configuration;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/864/1/012084/pdf
DOI  :  10.1088/1742-6596/864/1/012084

来源: IOP

【 摘 要 】

We investigate oxygen-deficient anatase using quantum-chemical simulation within the density functional theory. It was found that the most energetically favorable spatial configuration of an oxygen polyvacancy is a three-dimensional chain in crystallographic direction [100] or [010]. The ability of oxygen polyvacancy in the form of a chain to act as a conductive filament and to participate in the resistive switching is discussed.