DFT simulation of stacking faults defects in 4H-SiC

Wozny, Janusz; Kovalchuk, Andrii; Lisik, Zbigniew; Podgorski, Jacek; Bugalski, Piotr; Kubiak, Andrzej; Ruta, Ł.

doi:10.1109/memstech.2018.8365703

Cited by 2 publications

(4 citation statements)

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“…The largest difference was found for the 4H-SiC_3SSF structure. The results reported here agree very well with our previous simulations [ 27 ], where MedeA VASP with the DFT framework and Meta-GGA with MBJLDA functionals were used.…”

Section: Density Of States For 4h-sic With Defectssupporting

confidence: 91%

“…The 4.5 Å neighborhood of the

was relaxed using the force fields with the Tearsoft1998 [ 29 ] set of potentials. To verify the results obtained from the semi-empirical calculations, in Figure 6 line (b), we quote results from [ 27 ], line (c). We also calculated the DOS using the DFT-LCAO approach with GGA-PBEs functionals and the DFT-1/2 correction [ 8 ] for different sizes of the supercell, lines (d,e).…”

Section: Density Of States For 4h-sic With Defectsmentioning

confidence: 88%

“…The most important and stable point defect is the carbon vacancy defect,

[ 4 ]. In previous studies [ 26 , 27 ], we used the DFT model with Meta-GGA MBJLDA functionals to show that

introduces additional energy bands into the band-gap. Similar results were reported [ 28 ], where

was a source of a band-gap narrowing and a new energy band.…”

Section: Density Of States For 4h-sic With Defectsmentioning

confidence: 99%

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Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC

et al. 2021

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This paper presents an efficient method to calculate the influence of structural defects on the energy levels and energy band-gap for the 4H-SiC semiconductor. The semi-empirical extended Hückel method was applied to both ideal 4H-SiC crystal and different structures with defects like vacancies, stacking faults, and threading edge dislocations. The Synopsys QuatumATK package was used to perform the simulations. The results are in good agreement with standard density functional theory (DFT) methods and the computing time is much lower. This means that a structure with ca. 1000 atoms could be easily modeled on typical computing servers within a few hours of computing time, enabling fast and accurate simulation of non-ideal atomic structures.

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Section: Density Of States For 4h-sic With Defectssupporting

confidence: 91%

“…The 4.5 Å neighborhood of the

Section: Density Of States For 4h-sic With Defectsmentioning

confidence: 88%

“…The most important and stable point defect is the carbon vacancy defect,

[ 4 ]. In previous studies [ 26 , 27 ], we used the DFT model with Meta-GGA MBJLDA functionals to show that

introduces additional energy bands into the band-gap. Similar results were reported [ 28 ], where

was a source of a band-gap narrowing and a new energy band.…”

Section: Density Of States For 4h-sic With Defectsmentioning

confidence: 99%

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Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC

et al. 2021

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“…In addition to issues related to the development of highquality 4H-SiC epitaxial layers with low defect density, such as micropipes, stacking faults, carbon vacancies [4], one of the most important issues related to the development of highvoltage silicon carbide junction diodes is the appropriate design of the edge termination [5]. Properly designed edge termination allows to obtain uniform distribution of the electric field near the p-n junction at high reverse voltages, leading to increased values of the breakdown voltage, close to the theoretically ideal ones resulting from the electrophysical properties of silicon carbide.…”

Section: Introductionmentioning

confidence: 99%

Bulletin of the Polish Academy of Sciences: Technical Sciences

Taube¹,

Sochacki²

2020

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In this work, in order to obtain breakdown voltage values of the 4H-SiC p-i-n diodes above 1.7kV, three designs have been examined: single-zone junction termination extention (JTE), double-zone JTE and a structure with concentric rings outside each of the areas of the double-zone JTE (space-modulated JTE). The influence of geometry and the level of p-type doping in the JTE area as well as the charge at the interface between the p-type JTE area and the passivation layer on the diode breakdown voltage was studied. The effect of statistical dispersion of drift layer parameters (thickness, doping level) on diodes breakdown voltage with various JTE structures was investigated as well. The obtained results showed that the breakdown volatge values for a diode with single zone JTE are very sensitive both to the dose of JTE area and charge accumulated at the JTE/dielectric interface. The use of a double zone or space-modulated JTE structures allows for obtaining breakdown voltage above 1.7 kV for a much wider range of doping parameters and with better tolerance to positive charge at the JTE/dielectric interface, as well as better tolerance to statistical dispersion of active layer parameters compared to a single zone JTE structure.

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DFT simulation of stacking faults defects in 4H-SiC

Cited by 2 publications

References 10 publications

Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC

Extended Hückel Semi-Empirical Approach as an Efficient Method for Structural Defects Analysis in 4H-SiC

Bulletin of the Polish Academy of Sciences: Technical Sciences

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