Kinetic Monte Carlo Study on the Suppression of Boron Transient Enhanced Diffusion with Carbon Pre-Implant

2011 ◽  
Vol 11 (7) ◽  
pp. 6594-6598
Author(s):  
Soon-Yeol Park ◽  
Kun-Sik Sung ◽  
Taeyoung Won
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Enhanced Diffusion ◽  
Transient Enhanced Diffusion

scholarly journals Linking ab initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Enhanced Diffusion of B in Si

1998 ◽  
Vol 538 ◽  
Author(s):  
Silva K. Theiss ◽  
M.-J. Caturla ◽  
T. Diaz de la Rubia ◽  
M.C. Johnson ◽  
Ant Uralt ◽  
...  
Keyword(s):  
Experimental Data ◽  
Monte Carlo ◽  
Ab Initio ◽  
Time Scales ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Experimental Studies ◽  
Enhanced Diffusion ◽  
Transient Enhanced Diffusion ◽  
Wide Range

AbstractWe have developed a kinetic Monte Carlo (kMC) simulator that links atomic migration and binding energies determined primarily from first principles calculations to macroscopic phenomena and laboratory time scales. Input for the kMC simulation is obtained from a combination of ab initio planewave pseudopotential calculations, molecular dynamics simulations, and experimental data. The simulator is validated against an extensive series of experimental studies of the diffusion of B spikes in self-implanted Si. The implant energy, dose, and dose rate, as well as the detailed thermal history of the sample, are included. Good agreement is obtained with the experimental data for temperatures between 750 and 950°C and times from 15 to 255 s. At 1050°C we predict too little diffusion after 105 s compared to experiment: apparently, some mechanism which is not adequately represented by our model becomes important at this temperature. Below 1050°C, the kMC simulation produces a complete description over macroscopic time scales of the atomic level diffusion and defect reaction phenomena that operate during the anneals. This simulator provides a practical method for predicting technologically interesting phenomena, such as transient enhanced diffusion of B, over a wide range of conditions, using energetics determined from first-principles approaches.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth

AIP Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 045306
Author(s):  
Georg Daniel Förster ◽  
Thomas D. Swinburne ◽  
Hua Jiang ◽  
Esko Kauppinen ◽  
Christophe Bichara
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth ◽  
Grand Canonical

Kinetic Monte Carlo study of crystal growth from solution

2001 ◽  
Vol 138 (3) ◽  
pp. 250-263 ◽  
Author(s):  
Mirosława Rak ◽  
Marek Izdebski ◽  
Andrzej Brozi
Keyword(s):  
Monte Carlo ◽  
Crystal Growth ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Growth From Solution

scholarly journals Kinetic Monte Carlo Study of the Atomic Layer Deposition of Zinc Oxide

2018 ◽  
Vol 122 (47) ◽  
pp. 27044-27058 ◽  
Author(s):  
Timo Weckman ◽  
Mahdi Shirazi ◽  
Simon D. Elliott ◽  
Kari Laasonen
Keyword(s):  
Monte Carlo ◽  
Zinc Oxide ◽  
Atomic Layer Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Atomic Layer ◽  
Layer Deposition
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