First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Broqvist, Peter; Alkauskas, Audrius; Godet, Julien; Pasquarello, Alfredo

doi:10.1063/1.3055347

Cited by 43 publications

(25 citation statements)

References 65 publications

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“…It is well‐known that the defect structure has an important impact on the chemicophysical properties of the metal oxide. In particular, the dissociation energy of defects is generally smaller (<1.0 eV) . Absorption of the visible light can lead to the dissociation of defects and the generation of photogenerated electrons or holes.…”

Section: Resultsmentioning

confidence: 99%

“…The energy level of

{Dy}_{Zr}^{\times}

is located at the top of valence band and that of

V_{O}^{\times \times}

located at the bottom of the conduction band (Fig. ) . When irradiated by visible light, the acceptor defects (

{Dy}_{Zr}^{\times}

) and double donor defects (

V_{O}^{\times \times}

) will be dissociated according to the following ways and photoinduced electrons and holes were produced:

{Dy}_{Zr}^{\times} \to {Dy}_{Zr}^{.} + h^{.}

;

V_{O}^{\times \times} \to V_{O}^{. .} + 2 e^{'}

.…”

Section: Resultsmentioning

confidence: 99%

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ZrO₂/Dy₂O₃ Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

Wang

et al. 2013

J. Am. Ceram. Soc.

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A series of ZrO2/Dy2O3 solid solution nano‐materials with tunable compositions were successfully synthesized by the molten salt–assisted method. Structural characterization results show the positions, intensity, and width of the X‐ray diffraction peaks of products show a regular variation with increasing Dy3+ content which implies the gradually changes of crystal spacing and product size. In addition, all the products are single phase without the coexistence of zirconia and Dy2O3 further demonstrating the perfect formation of targeted solid solutions. Photocatalytic experiments reveal that Zr0.8Dy0.2O2−δ nano‐crystals have pretty photocatalytic degradation activities on Rhodamine B and Methylene blue under visible light irradiations. Reaction mechanism indicates that the excellent photocatalytic activities of Zr0.8Dy0.2O2−δ nano‐crystals result from the special defect structure, smaller size, and larger specific surface area. It follows that Zr0.8Dy0.2O2−δ nano‐crystals are promising visible light–responsive photocatalysts with better prospect in environmental protection and dye wastewater treatment. Moreover, the present molten salt–assisted route might be generalized to synthesize other solid solution nano‐crystals with more complicated structures.

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Section: Resultsmentioning

confidence: 99%

“…The energy level of

{Dy}_{Zr}^{\times}

is located at the top of valence band and that of

V_{O}^{\times \times}

located at the bottom of the conduction band (Fig. ) . When irradiated by visible light, the acceptor defects (

{Dy}_{Zr}^{\times}

) and double donor defects (

V_{O}^{\times \times}

) will be dissociated according to the following ways and photoinduced electrons and holes were produced:

{Dy}_{Zr}^{\times} \to {Dy}_{Zr}^{.} + h^{.}

;

V_{O}^{\times \times} \to V_{O}^{. .} + 2 e^{'}

.…”

Section: Resultsmentioning

confidence: 99%

ZrO₂/Dy₂O₃ Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

Wang

et al. 2013

J. Am. Ceram. Soc.

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“…Structural relaxation was done by semilocal approximation of exchange correlation energy [28]. Band gaps and offsets are obtained by hybrid DFT methodology [29], [30]. Ov levels corresponding to different charged states, i.e., no occupancy, single or double electron occupancy are shown.…”

Section: Model Descriptionmentioning

confidence: 99%

A comprehensive DC/AC model for ultra-fast NBTI in deep EOT scaled HKMG p-MOSFETs

Goel

Mukhopadhyay

Nanaware

et al. 2014

2014 IEEE International Reliability Physics Symposium

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DC and AC NBTI in deep EOT scaled HKMG p-MOSFETs with different IL (scaled to sub 2Å) are measured by UF-MSM method with 10μs delay. A model with interface trap generation (ΔV IT-IL ) at Si/IL interface, hole trapping (ΔV HT ) in IL bulk and trap generation (ΔV IT-HK ) linked to H passivated Oxygen vacancy (Ov-H) defects in IL/HK interfacial transition layer has been proposed. The existence of Ov defects and their energy levels are verified using DFT simulation. The model can successfully predict V T shift (ΔV T ) during and after DC stress, dependence on pulse duty cycle (PDC) and frequency (f) for AC stress, and gate insulator process dependence with consistent set of parameters. Impact of EOT scaling on DC and AC NBTI is studied, and end-of-life degradation has been estimated.

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“…In particular, Broqvist et al [16][17][18] have employed density functional theory to model an HfO 2 / SiO 2 / Si stack to examine defects created by the oxygen vacancy and the hydrogen interstitial. In particular, Broqvist et al [16][17][18] have employed density functional theory to model an HfO 2 / SiO 2 / Si stack to examine defects created by the oxygen vacancy and the hydrogen interstitial.…”

Section: A Origin Of the Charge And Spatial Distributionmentioning

confidence: 99%

Evaluation of the Coulomb-limited mobility in high-κ dielectric metal oxide semiconductor field effect transistors

Casterman

Souza

2010

Journal of Applied Physics

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Articles you may be interested inOn the role of Coulomb scattering in hafnium-silicate gated silicon n and p-channel metal-oxide-semiconductorfield-effect-transistors Energy distribution of interface traps in germanium metal-oxide-semiconductor field effect transistors with HfO 2 gate dielectric and its impact on mobility Appl. Phys. Lett. 93, 083510 (2008); 10.1063/1.2976632Low temperature mobility in hafnium-oxide gated germanium p -channel metal-oxide-semiconductor field-effect transistors Appl.The role of Si orientation and temperature on the carrier mobility in metal oxide semiconductor field-effect transistors with ultrathin Hf O 2 gate dielectrics An efficient numerical method for the evaluation of the Green's function used in the calculation of the Coulomb-limited electron mobility in high-metal oxide semiconductor field effect transistors is presented. This simple method is applicable to gate stacks with an arbitrary number of layers of varying dielectric permittivity. A charge profile with varying dielectric profile is demonstrated to show an increase in Coulomb-limited mobility of 16% in comparison to a point charge located at the interface. A metal gate reduces the scattering potential due to its infinite dielectric constant which leads to lesser impact of charge in comparison to a polysilicon gate. The Coulomb-limited mobility for devices having identical equivalent oxide thickness of 0.5-0.8 nm with ͑a͒ a hafnium silicate interfacial layer ͑IL͒ and ͑b͒ zero IL is presented.[This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to ] IP: 130.64.175.185 On: Mon, 08 Dec 2014 16:08:55 063706-2 D. Casterman and M. M. De Souza J. Appl. Phys. 107, 063706 ͑2010͒ [This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to ] IP: 130.64.175.185 On: Mon, 08 Dec 2014 16:08:55 063706-3 D. Casterman and M. M. De Souza J. Appl. Phys. 107, 063706 ͑2010͒ [This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to ] IP: 130.64.175.185 On: Mon, 08 Dec 2014 16:08:55 063706-4 D. Casterman and M. M. De Souza J. Appl. Phys. 107, 063706 ͑2010͒ [This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to ] IP: 130.64.175.185 On: Mon, 08 Dec 2014 16:08:55 063706-5 D. Casterman and M. M. De Souza J. Appl. Phys. 107, 063706 ͑2010͒ [This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to ] IP: 130.64.175.185 On: Mon, 08 Dec 2014 16:08:55 063706-6 D. Casterman and M. M. De Souza J. Appl. Phys. 107, 063706 ͑2010͒ [This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http...

show abstract

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Cited by 43 publications

References 65 publications

ZrO₂/Dy₂O₃ Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

ZrO₂/Dy₂O₃ Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

A comprehensive DC/AC model for ultra-fast NBTI in deep EOT scaled HKMG p-MOSFETs

Evaluation of the Coulomb-limited mobility in high-κ dielectric metal oxide semiconductor field effect transistors

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First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Cited by 43 publications

References 65 publications

ZrO2/Dy2O3 Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

ZrO2/Dy2O3 Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

A comprehensive DC/AC model for ultra-fast NBTI in deep EOT scaled HKMG p-MOSFETs

Evaluation of the Coulomb-limited mobility in high-κ dielectric metal oxide semiconductor field effect transistors

Contact Info

Product

Resources

About

ZrO₂/Dy₂O₃ Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism

ZrO₂/Dy₂O₃ Solid Solution Nano‐Materials: Tunable Composition, Visible light–Responsive Photocatalytic Activities and Reaction Mechanism