Multiscale Investigation of Oxygen Vacancies in TiO2 Anatase and Their Role in Memristor's Behavior

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F16%3A10333766" target="_blank" >RIV/00216208:11320/16:10333766 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/acs.jpcc.6b07196" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.6b07196</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.6b07196" target="_blank" >10.1021/acs.jpcc.6b07196</a>

Result language

angličtina

Original language name

Multiscale Investigation of Oxygen Vacancies in TiO2 Anatase and Their Role in Memristor's Behavior

Original language description

The structure, energetics, and transport properties of TiO2 anatase with different densities of oxygen vacancies are studied by computer simulations using a variety of techniques, ranging from first-principles. to Monte Carlo methods, to span different time scales. This work is motivated, by the recent development of memristive electronic devices, usually made of Metal oxides in which arrays of defects control the resistance switching mechanism. Anatase, in particular,,emerged as one of the most promising candidates for memristor design. However, the microscopic behavior of these miiltivacancy systems is not yet entirely understood. In this regard, electronic and transport properties of TiO2 anatase containing neutral and charged oxygen vacancies are investigated within density functional theory (DFT) by adding a Hubbard-like term to the generalized gradient approximation of the electron density,(GGA+U). Calculated observables are the formation energy of oxygen defects, the cohesion :energy of multivacancy systems, and the energy profiles of oxygen diffusion pathways, computed through the nudged-elastic band (NEB) approach. Furthermore, a, kinetic Monte Carlo model (KMC) of the conductive Channel formation in bulk anatase, based on the Corresponding - diffusion rates, is discussed. Finally, to demonstrate the relation between energetically stable structures and the conductive phase of memristors, we study electron transport within a tight binding approximation to DFT, using the nonequilibrium Green's function (NEGF) formalism.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BE - Theoretical physics

OECD FORD branch

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Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Volume of the periodical

120

Issue of the periodical within the volume

38

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

22045-22053

UT code for WoS article

000384626800104

EID of the result in the Scopus database

2-s2.0-84989323144