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.

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.

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.

scholarly journals High-performance thermal sensitive VO2(B) thin films prepared by sputtering with TiO2(A) buffer layer and first-principles calculations study

RSC Advances ◽  
2017 ◽  
Vol 7 (47) ◽  
pp. 29496-29504 ◽  
Author(s):  
Zhuohan Ding ◽  
Yuanyuan Cui ◽  
Dongyun Wan ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Thin Films ◽  
Electronic Properties ◽  
Buffer Layer ◽  
First Principles ◽  
Elastic Strain ◽  
High Performance ◽  
Effective Strategy ◽  
First Principles Calculations

We present an effective strategy to modify the electronic properties of VO2(B) by inducing elastic strain with TiO2(A) buffer layer.

Non-invasively improving the Schottky barriers of metal–MoS2interfaces: effects of atomic vacancies in a BN buffer layer

2017 ◽  
Vol 19 (31) ◽  
pp. 20582-20592 ◽  
Author(s):  
Jie Su ◽  
Liping Feng ◽  
Siyang Liu ◽  
Zhengtang Liu
Keyword(s):  
Density Functional Theory ◽  
Schottky Barrier ◽  
Buffer Layer ◽  
First Principles ◽  
Density Functional ◽  
Schottky Barriers ◽  
First Principles Calculations ◽  
Intrinsic Properties ◽  
Functional Theory

Using first-principles calculations within density functional theory, vacancies in the BN buffer layer have been predicted to improve the Schottky barrier of the metal–MoS2interface without deteriorating the intrinsic properties of the MoS2layer.

Epitaxial Graphene Growth Studied by Low-Energy Electron Microscopy and First-Principles

2010 ◽  
Vol 645-648 ◽  
pp. 597-602 ◽  
Author(s):  
Hiroyuki Kageshima ◽  
Hiroki Hibino ◽  
Masao Nagase
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
Large Scale ◽  
Epitaxial Graphene ◽  
Low Energy ◽  
Energy Electron ◽  
First Principles Calculations ◽  
Graphene Growth ◽  
Good Spatial Resolution ◽  
Low Energy Electron

Epitaxial graphene growth on SiC is investigated using low-energy electron microscopy (LEEM) and first-principles calculations. LEEM is one of the most powerful tools to identify the thickness of graphene on SiC with a good spatial resolution. With the help of such LEEM, the thickness-dependent physical properties are identified by various experiments. It is shown that epitaxial graphene sheets continue even over steps of the substrate, and that a new graphene sheet often grows from step edges while the surface morphology changes drastically. Furthermore, the first-principles calculations also show the energetics of the epitaxial graphene growth on SiC. It is expected that the fine control of epitaxial graphene growth on SiC will open the way to novel graphene devices in the post-scaling era of the ultra-large-scale integrations (ULSI).

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