Electronic properties of hafnium oxide: A contribution from defects and traps

Gritsenko, V. A.; Перевалов, Т. В.; Islamov, Damir R.

doi:10.1016/j.physrep.2015.11.002

Cited by 152 publications

(104 citation statements)

References 94 publications

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“…Experimentally, there is a well characterized 2.7 eV photoluminescence peak 24,25 associated with a 5.2 eV absorption peak. The optical transitions for all five charge states of the oxygen vacancy in m-HfO 2 were calculated in a DFT study using both periodic and embedded cluster methods and Time-dependent DFT (TD-DFT) for calculating optical transition energies.…”

Section: Figmentioning

confidence: 99%

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

Strand

Chulkov

Watkins

et al. 2019

The Journal of Chemical Physics

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Section: Figmentioning

confidence: 99%

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

Strand

Chulkov

Watkins

et al. 2019

The Journal of Chemical Physics

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“…Hafnium and zirconium oxides are well-known high-κ materials (≈ 30 for HfO2, ≈ 25 for ZrO2), 1 useful for MOSFETs and memory devices. 2 Due to their high electrical resistivity, these oxides could prove useful also in all-solid-state lithium-ion batteries as electrolyte materials. However, electrolyte materials are also required to have a high enough lithium-ion conductivity to be useful.…”

Section: Introductionmentioning

confidence: 99%

Studies on solid state reactions of atomic layer deposited thin films of lithium carbonate with hafnia and zirconia

Mäntymäki

Atosuo

Heikkilä

et al. 2019

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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In this paper, results on the solid state reactions of atomic layer deposited Li2CO3 with HfO2 and ZrO2 are reported. A Li2CO3 film was deposited on top of hafnia and zirconia, and the stacks were annealed at various temperatures in air to remove the carbonate and facilitate lithium diffusion into the oxides. It was found that Li + ions are mobile in hafnia and zirconia at high temperatures, diffusing to the film-substrate interface and forming silicates with the Si substrate during heating. Based on grazing incidence X-ray diffraction (GIXRD) experiments, no changes in the oxide phases take place during this process. Field emission scanning electron microscopy (FESEM) images reveal that some surface defects are formed on the transition metal oxide surfaces during lithium diffusion. 2 We also show that lithium can diffuse through hafnia and react with a potential lithiumion battery electrode material TiO2 residing below the HfO2 layer, forming Li2TiO3.

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“…In a MOSFET or ReRAM device, HfO x films can-depending on the processing procedures-be either crystalline or amorphous, and hence it is necessary to understand ion transport in both phases and to elucidate the similarities and differences in behavior. Ion transport, in contrast to electronic transport, 1 in HfO x has only been examined in a few publications, however (in crystalline phases [2][3][4][5] and in the amorphous state [6][7][8][9], and no general picture of the behavior has as yet emerged.…”

Section: Introductionmentioning

confidence: 99%

Ion migration in crystalline and amorphous HfOX

Schie

Müller

Salinga

et al. 2017

The Journal of Chemical Physics

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The migration of ions in HfO x was investigated by means of large-scale, classical molecular-dynamics simulations over the temperature range 1000 ≤ T/K ≤ 2000. Amorphous HfO x was studied in both stoichiometric and oxygen-deficient forms (i.e., with x = 2 and x = 1.9875); oxygen-deficient cubic and monoclinic phases were also studied. The mean square displacement of oxygen ions was found to evolve linearly as a function of time for the crystalline phases, as expected, but displayed significant negative deviations from linear behavior for the amorphous phases, that is, the behavior was sub-diffusive. That oxygen-ion migration was observed for the stoichiometric amorphous phase argues strongly against applying the traditional model of vacancy-mediated migration in crystals to amorphous HfO 2 . In addition, cation migration, whilst not observed for the crystalline phases (as no cation defects were present), was observed for both amorphous phases. In order to obtain activation enthalpies of migration, the residence times of the migrating ions were analyzed. The analysis reveals four activation enthalpies for the two amorphous phases: 0.29 eV, 0.46 eV, and 0.66 eV (values very close to those obtained for the monoclinic structure) plus a higher enthalpy of at least 0.85 eV. In comparison, the cubic phase is characterized by a single value of 0.43 eV. Simple kinetic Monte Carlo simulations suggest that the sub-diffusive behavior arises from nanoscale confinement of the migrating ions. Published by AIP Publishing. [http://dx

show abstract

Electronic properties of hafnium oxide: A contribution from defects and traps

Cited by 152 publications

References 94 publications

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

Studies on solid state reactions of atomic layer deposited thin films of lithium carbonate with hafnia and zirconia

Ion migration in crystalline and amorphous HfOX

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