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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

120

Číslo periodika v rámci svazku

38

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

22045-22053

Kód UT WoS článku

000384626800104

EID výsledku v databázi Scopus

2-s2.0-84989323144