scholarly journals Reveal the fast and charge-insensitive lattice diffusion of silver in cubic silicon carbide via first-principles calculations

2019 ◽  
Vol 170 ◽  
pp. 109190 ◽  
Author(s):  
Qing Peng ◽  
Nanjun Chen ◽  
Zhijie Jiao ◽  
Isabella J. van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Lattice Diffusion ◽  
First Principles Calculations ◽  
Cubic Silicon Carbide

The influence of palladium impurities on vacancy diffusion in cubic silicon carbide

2010 ◽  
Vol 1264 ◽  
Author(s):  
Guido Roma
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Kinetic Properties ◽  
Vacancy Diffusion ◽  
First Principles Calculations ◽  
Low Concentrations ◽  
Diffusion Mechanisms ◽  
Cubic Silicon Carbide ◽  
As Solubility ◽  
Correlation Factors

AbstractThe basic properties of palladium impurities in silicon carbide, such as solubility or diffusion mechanisms, are far from being well understood. In a recent paper I presented a systematic study of stability and kinetic properties of Pd in cubic silicon carbide using first principles calculations. In this paper I focus on the effect of the presence of palladium in silicon carbide, even in very low concentrations, on the kinetic properties of carbon vacancies. I apply a odel of Pd diffusion through a vacancy mechanism on the carbon sublattice and extract the correlation factors leading to an enhancement of vacancy migration, due to the coupling of iffusion fluxes between vacancies and palladium impurities.

Cycloaddition reactions on epitaxial graphene

2019 ◽  
Vol 43 (28) ◽  
pp. 11251-11257 ◽  
Author(s):  
Pablo A. Denis ◽  
C. Pereyra Huelmo ◽  
Federico Iribarne
Keyword(s):  
Silicon Carbide ◽  
Buffer Layer ◽  
First Principles ◽  
Epitaxial Graphene ◽  
Cycloaddition Reactions ◽  
First Principles Calculations

By means of first principles calculations we studied the occurrence of cycloaddition reactions on the buffer layer of silicon carbide. Interestingly, the presence of the substrate favors the 1,3 cycloaddition instead of the [2+2] or [4+2] ones.

Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals

2011 ◽  
Vol 679-680 ◽  
pp. 516-519 ◽  
Author(s):  
Marton Vörös ◽  
Peter Deák ◽  
Thomas Frauenheim ◽  
Adam Gali
Keyword(s):  
Silicon Carbide ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Time Dependent ◽  
First Principles Calculations ◽  
Hydrogenated Silicon ◽  
Reconstructed Surface ◽  
Dependent Density

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

Ab Initio Investigations of Threshold Displacement Energies and Stability of Associated Defects in Cubic Silicon Carbide

2005 ◽  
Vol 108-109 ◽  
pp. 671-676
Author(s):  
Guillaume Lucas ◽  
Laurent Pizzagalli
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
First Principles ◽  
Transition State Theory ◽  
State Theory ◽  
The Stability ◽  
Dynamics Simulations ◽  
Cubic Silicon Carbide ◽  
Threshold Displacement ◽  
Good Agreement

Using first principles molecular dynamics simulations, we have recently determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We have also investigated the stability of several Frenkel pairs, using transition state theory and constrained path calculations.

First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC

2007 ◽  
Vol 131-133 ◽  
pp. 247-252
Author(s):  
Laurent Pizzagalli ◽  
Guillaume Lucas
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
First Principles ◽  
Pair Formation ◽  
Atomic Scale ◽  
Elastic Band ◽  
Treatment Threshold ◽  
The Stability ◽  
Cubic Silicon Carbide ◽  
Threshold Displacement

Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic silicon carbide at the atomic scale, and in particular the formation of Frenkel pairs, and the crystal recovery after thermal treatment. Threshold displacement energies have been determined for C and Si sublattice, and the stability and structure of the formed Frenkel pairs are described. The activation energies for annealing these defects have then been computed and compared with experiments.

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