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JOURNALS // Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki // Archive

Pis'ma v Zh. Èksper. Teoret. Fiz., 2018 Volume 107, Issue 12, Pages 788–793 (Mi jetpl5651)

This article is cited in 7 papers

CONDENSED MATTER

Atomic and electronic structures of intrinsic defects in Ta$_2$O$_5$: ab initio simulation

T. V. Perevalovab, D. R. Islamovab, I. G. Chernykhc

a Novosibirsk State University, Novosibirsk, Russia
b Rzhanov Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
c Institute of Computational Mathematics and Mathematical Geophysics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

Abstract: The atomic and electronic structure of intrinsic point defects in orthorhombic tantalum oxide has been studied by numerical simulation within the density functional theory. It has been shown that all defects responsible for metal enrichment of Ta$_2$O$_5$ serve as electron and hole traps. Under conditions of strong oxygen depletion and at a metal-insulator interface, which are characteristic of resistive memory elements, interstitial tantalum atoms compete with an oxygen vacancy in the formation of a conducting filament. Interstitial oxygen atoms are not involved in charge transport. Tantalum substituting oxygen can be considered as a combination of the oxygen vacancy and interstitial tantalum. The analysis of the calculated thermal and optical energies of trap ionization shows that the oxygen vacancy is a key defect for charge transport in Ta$_2$O$_5$.

Received: 03.05.2018

DOI: 10.7868/S0370274X18120056


 English version:
Journal of Experimental and Theoretical Physics Letters, 2018, 107:12, 761–765

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