Single and Multiple Oxygen Vacancies in Ultrathin $ \hbox{SiO}_{2}$ Gate Dielectric and Their Influence on the Leakage Current: An <i>Ab Initio</i> Investigation

Nadimi, Ebrahim; Plänitz, Philipp; Öttking, R.; Schreiber, Michael; Radehaus, C.

doi:10.1109/led.2010.2051013

Cited by 28 publications

(20 citation statements)

References 14 publications

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“…As in a real device, the Si crystal has been taken as the substrate of the gate stack and other layers are forced to match their crystal structure to the substrate. The Si/SiO 2 /Si stacks were constructed in our previous works and used in the calculation of leakage current through defective SiO 2 and SiON gate dielectrics . In this work we add a monoclinic HfO 2 layer on the top of SiO 2 in a supercell with a 2 × 2 lateral size (10.49 Å).…”

Section: First‐principles Approach and Structural Modelsmentioning

confidence: 99%

The influence of lanthanum doping on the band alignment in Si/SiO₂ /HfO₂ gate stack of nano-MOSFETs: A first principles investigation

Nadimi

Schreiber

2017

Phys. Status Solidi B

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The induced threshold voltage shift due to La doping in HfO2 dielectric layer of n‐type metal–oxide–semiconductor field effect transistors (MOSFETs) was studied using first principles calculations. Large supercells with state‐of‐the‐art thicknesses for intermediate oxide (SiO2) and the high‐k layer (HfO2) were employed. La2O3 complexes are shown to have the lowest formation energy at the SiO2/HfO2 interface. The induced shift in the band alignment depends on the position of La atoms in the dielectric stack and the desired shift for n‐type transistors can be achieved with La doping at the SiO2/HfO2 interface.

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Section: First‐principles Approach and Structural Modelsmentioning

confidence: 99%

The influence of lanthanum doping on the band alignment in Si/SiO₂ /HfO₂ gate stack of nano-MOSFETs: A first principles investigation

Nadimi

Schreiber

2017

Phys. Status Solidi B

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“…While not intended to, an overall agreement with experimental measurements of defect formation energies for oxygen vacancy and di-vacancy in bulk SiO 2 is found. [14,18,19] Analysis of the formation Figure 6), oxygen vacancies are likely to be neutral. However, increasing or decreasing the Fermi level will make negatively or positively charged oxygen vacancies more likely, respectively.…”

Section: Ii-defect Formation Energiesmentioning

confidence: 99%

First principles study of band line up at defective metal-oxide interface: oxygen point defects at Al/SiO₂interface

Tea¹,

Huang²,

Hin³

2016

J. Phys. D: Appl. Phys.

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The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies, providing information about tunneling, have already been conducted in the literature for metal-oxide interfaces. However, most of the time materials were assumed defect free. Oxygen vacancies being very common in oxides, their effect on band lineup is of prime importance in understanding electron tunneling in realistic materials and devices. This work explores the effect of oxygen vacancy and oxygen di-vacancy at the Al/SiO 2 interface on the band line up within Density Functional Theory using PBE0 hybrid exchange and correlation functional. It is found that the presence of defects at the interface, and their charge state, strongly alters the band line up.

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“…Two different models for high-k SILC are discussed in the literature: the degradation of the interfacial SiO 2 layer (IL) 5,6 and defect related processes like, e.g., trap-assisted tunneling (TAT) or charge trapping within the high-k layer. [7][8][9] In bulk HfO 2 , oxygen related defects are the predominant intrinsic defects. 1,3,[10][11][12][13] For technical reasons, often, additional impurity atoms are incorporated in the gate stack systems.…”

mentioning

confidence: 99%

“…9,[20][21][22][23] Furthermore, the SILC through high-k dielectrics have been simulated at different levels of theory. [24][25][26] Also the influence of a possible fluorine passivation was under theoretical investigation.…”

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confidence: 99%

Charge transition levels of oxygen, lanthanum, and fluorine related defect structures in bulk hafnium dioxide (HfO2): An ab initio investigation

Leitsmann¹,

Lazarevic²,

Nadimi

et al. 2015

Journal of Applied Physics

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Intrinsic defect structures and impurity atoms are one of the main sources of leakage current in metal-oxide-semiconductor devices. Using state of the art density functional theory, we have investigated oxygen, lanthanum, and fluorine related defect structures and possible combinations of them. In particular, we have calculated their charge transition levels in bulk m-HfO2. For this purpose, we have developed a new scaling scheme to account for the band gap underestimation within the density functional theory. The obtained results are able to explain the recent experimental observation of a reduction of the trap density near the silicon valence band edge after NF3 treatment and the associated reduction of the device degradation.

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Single and Multiple Oxygen Vacancies in Ultrathin $ \hbox{SiO}_{2}$ Gate Dielectric and Their Influence on the Leakage Current: An Ab Initio Investigation

Cited by 28 publications

References 14 publications

The influence of lanthanum doping on the band alignment in Si/SiO₂ /HfO₂ gate stack of nano-MOSFETs: A first principles investigation

The influence of lanthanum doping on the band alignment in Si/SiO₂ /HfO₂ gate stack of nano-MOSFETs: A first principles investigation

First principles study of band line up at defective metal-oxide interface: oxygen point defects at Al/SiO₂interface

Charge transition levels of oxygen, lanthanum, and fluorine related defect structures in bulk hafnium dioxide (HfO2): An ab initio investigation

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Single and Multiple Oxygen Vacancies in Ultrathin $ \hbox{SiO}_{2}$ Gate Dielectric and Their Influence on the Leakage Current: An Ab Initio Investigation

Cited by 28 publications

References 14 publications

The influence of lanthanum doping on the band alignment in Si/SiO2 /HfO2 gate stack of nano-MOSFETs: A first principles investigation

The influence of lanthanum doping on the band alignment in Si/SiO2 /HfO2 gate stack of nano-MOSFETs: A first principles investigation

First principles study of band line up at defective metal-oxide interface: oxygen point defects at Al/SiO2interface

Charge transition levels of oxygen, lanthanum, and fluorine related defect structures in bulk hafnium dioxide (HfO2): An ab initio investigation

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The influence of lanthanum doping on the band alignment in Si/SiO₂ /HfO₂ gate stack of nano-MOSFETs: A first principles investigation

The influence of lanthanum doping on the band alignment in Si/SiO₂ /HfO₂ gate stack of nano-MOSFETs: A first principles investigation

First principles study of band line up at defective metal-oxide interface: oxygen point defects at Al/SiO₂interface