Journal
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
Volume 8, Issue 6, Pages 560-565Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssr.201409018
Keywords
transition metal oxides; density function theory; electronic structures; resistive memories; defects; Ta2O5; polymorphs
Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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The structures and electronic properties of Ta2O5 polymorphs were calculated using density-functional theory employing the generalized gradient approximation with on-site Coulomb corrections. Using this approach, a pseudo-hexagonal structure was found to be a stable polymorph of Ta2O5 over delta- and beta-Ta2O5 and metastable relative to other recently proposed structures. Its diffraction spectrum and bandgap energy are in good agreement with experimental data. Therefore, the pseudo-hexagonal structure might form in polycrystalline films and affect the switching process of resistive memory devices. Moreover, a neutral oxygen vacancy is found to induce an occupied defect state at 2.5 eV above the top of the valence band, in agreement with X-ray photoelectron spectroscopy results. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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