TY - GEN

T1 - Oxygen polyvacancies as conductive filament in zirconia

T2 - 15th Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics: In Memory of Samares Kar - 232nd ECS Meeting

AU - Perevalov, T. V.

AU - Islamov, D. R.

N1 - Publisher Copyright: © The Electrochemical Society.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - The atomic and electronic structure of oxygen vacancy and polyvacancy in the cubic, tetragonal and monoclinic zirconium oxide were investigated using quantum-chemical density functional theory simulation. It is shown that the neutral oxygen vacancy in crystalline zirconia can act as electron and hole trap. An electron added to ZrO2 structure with the oxygen monovacancy has a bonding charge density character. The defect levels position as well as thermal and optical trap ionization energies are consisted with the previously defined experimentally values. Each subsequent vacancy is formed near the already existing one, and no more than 2 removed oxygen atoms are related to Zr atom. The levels from oxygen polyvacancies are distributed in the bandgap preferentially localized close to the monovacancy level. The ability of oxygen vacancy chain in crystalline ZrO2 to act as a conductive filament is discussed.

AB - The atomic and electronic structure of oxygen vacancy and polyvacancy in the cubic, tetragonal and monoclinic zirconium oxide were investigated using quantum-chemical density functional theory simulation. It is shown that the neutral oxygen vacancy in crystalline zirconia can act as electron and hole trap. An electron added to ZrO2 structure with the oxygen monovacancy has a bonding charge density character. The defect levels position as well as thermal and optical trap ionization energies are consisted with the previously defined experimentally values. Each subsequent vacancy is formed near the already existing one, and no more than 2 removed oxygen atoms are related to Zr atom. The levels from oxygen polyvacancies are distributed in the bandgap preferentially localized close to the monovacancy level. The ability of oxygen vacancy chain in crystalline ZrO2 to act as a conductive filament is discussed.

KW - ZRO2

KW - DEFECTS

UR - http://www.scopus.com/inward/record.url?scp=85050021862&partnerID=8YFLogxK

U2 - 10.1149/08001.0357ecst

DO - 10.1149/08001.0357ecst

M3 - Conference contribution

AN - SCOPUS:85050021862

SN - 978-1-62332-470-4

VL - 80

T3 - ECS Transactions

SP - 357

EP - 362

BT - SEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 15: IN MEMORY OF SAMARES KAR

A2 - Misra, D

A2 - DeGendt, S

A2 - Houssa, M

A2 - Kita, K

A2 - Landheer, D

PB - Electrochemical Society, Inc.

Y2 - 1 October 2017 through 5 October 2017

ER -