First-principles study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Zr</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>∕</mml:mo><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow></mml:math>interfaces: Energetics and band offsets

Dong, Yufeng; Feng, Yuan Ping; Wang, S. J.; Huan, C. H. A.

doi:10.1103/physrevb.72.045327

Cited by 57 publications

(43 citation statements)

References 45 publications

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“…23 The calculated total energies of the compounds and elements involved in this study are summarized in Table I. The total energies of Al 2 O 3 , P 2 O 5 , AlPO 4 , and HfO 2 in this study are consistent with the values calculated by Hautier et al, 24 which are also included in Table I as a comparison, where consistent reaction energies are derived compared with the experimental database.…”

Section: Resultssupporting

confidence: 83%

In situ study of e-beam Al and Hf metal deposition on native oxide InP (100)

Dong

Azcatl

et al. 2013

Journal of Applied Physics

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The interfacial chemistry of thin Al ($3 nm) and Hf ($2 nm) metal films deposited by electron beam (e-beam) evaporation on native oxide InP (100) samples at room temperature and after annealing has been studied by in situ angle resolved X-ray photoelectron spectroscopy and low energy ion scattering spectroscopy. The In-oxides are completely scavenged forming In-In/In-(Al/Hf) bonding after Al and Hf metal deposition. The P-oxide concentration is significantly decreased, and the P-oxide chemical states have been changed to more P-rich oxides upon metal deposition. Indium diffusion through these metals before and after annealing at 250 C has also been characterized. First principles calculation shows that In has lower surface formation energy compared with Al and Hf metals, which is consistent with the observed indium diffusion behavior. V C 2013 AIP Publishing LLC. [http://dx.

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Section: Resultssupporting

confidence: 83%

In situ study of e-beam Al and Hf metal deposition on native oxide InP (100)

Dong

Azcatl

et al. 2013

Journal of Applied Physics

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“…8 For the Si/ ZrO 2 and Si/ HfO 2 interfaces, various models have been explored using DFT. [9][10][11][12][14][15][16] It was found that due to their analogous electronic structures, the two transition-metal oxides present a very similar interfacial bonding. Moreover, there is general agreement that the O-terminated interfaces are more stable than metal-terminated ones.…”

Section: Introductionmentioning

confidence: 99%

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

2010

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Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the crystal structure. Based on these bulk calculations as well as those for bulk Si, the effect of quasiparticle corrections is also investigated for the band offsets at the interface between these oxides and Si assuming that the lineup of the potential at the interface is reproduced correctly within density-functional theory. On the one hand, the valence-band offsets are practically unchanged with a correction of a few tenths of electron volts. On the other hand, conduction-band offsets are raised by 1.3-1.5 eV. When applied to existing calculations for the offsets at the density-functional-theory level, our quasiparticle corrections provide results in good agreement with the experiment.

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“…6 Conduction band offsets ͑CBOs͒ are then often estimated based on calculated VBO and experimental band gaps of the two materials. 13 Here we estimated the band offsets of the ZnO/6H-SiC interfaces using the bulk plus line up approach. [13][14][15][16] The calculated CBOs of the O/C, O/Si, Zn/C, and Zn/Si interfaces are 1.30 eV, 1.13 eV, 0.77 eV, and 0.94 eV, respectively, with the CBM of ZnO below that of SiC.…”

mentioning

confidence: 99%

“…13 Here we estimated the band offsets of the ZnO/6H-SiC interfaces using the bulk plus line up approach. [13][14][15][16] The calculated CBOs of the O/C, O/Si, Zn/C, and Zn/Si interfaces are 1.30 eV, 1.13 eV, 0.77 eV, and 0.94 eV, respectively, with the CBM of ZnO below that of SiC. The calculated CBOs are in very good agreement with available experiment values, 17 which indicates that band discontinuities at the ZnO-SiC interfaces are treated properly in our calculations and the interface electronic structures are reliable and can be realized experimentally.…”

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confidence: 99%

Two-dimensional electron or hole gas at ZnO/6H-SiC interface

et al. 2010

Applied Physics Letters

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Electronic structures of ZnO(0001)/6H-SiC(0001) interfaces are investigated using first-principles method. Two-dimensional charge carriers are found at the interfaces. Depending on the interface structure, the type of charge carriers can be n-type if oxygen terminated ZnO(0001) is grown on SiC and p-type when the interface is formed with Zn-terminated ZnO and C-terminated SiC. The interface formed with Zn-terminated ZnO and Si-terminated SiC is found to be half-metallic. Intrinsic charge carriers at the interface of the two wide gap semiconductors could be useful for future oxide-based electronics and spintronics.

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First-principles study ofZrO2∕Siinterfaces: Energetics and band offsets

Cited by 57 publications

References 45 publications

In situ study of e-beam Al and Hf metal deposition on native oxide InP (100)

In situ study of e-beam Al and Hf metal deposition on native oxide InP (100)

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

Two-dimensional electron or hole gas at ZnO/6H-SiC interface

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