Projects per year
Abstract
We used multiscale simulations to model the growth of nitrogen-doped graphene on a copper substrate by chemical vapour deposition (CVD). Our simulations are based on ab-initio calculations of energy barriers for surface diffusion, which are complemented by larger scale Kinetic Monte Carlo (KMC) simulations. Our results indicate that the shape of grown doped graphene flakes depends on the temperature and deposition flux they are submitted during the process, but we found no significant effect of nitrogen doping on this shape. However, we show that nitrogen atoms have a preference for pyridine-like sites compared to graphite-like sites, as observed experimentally. 2015 Elsevier B.V. All rights reserved.
Original language | English |
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Pages (from-to) | 102-108 |
Number of pages | 7 |
Journal | Surface Science |
Volume | 644 |
DOIs | |
Publication status | Published - 1 Feb 2016 |
Keywords
- Ab initio
- Graphene
- Kinetic Monte Carlo
- Nitrogen-doped
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Dive into the research topics of 'Growth of nitrogen-doped graphene on copper: Multiscale simulations'. Together they form a unique fingerprint.Projects
- 2 Finished
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Multiscale numerical simulations of the growth and electronic properties of chemically doped graphene.
Henrard, L., Lucas, S., Moskovkin, P. & Chanier, T.
1/07/13 → 30/06/15
Project: Research
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Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
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Synthesis, Irradiation and Analysis of Materials (SIAM)
Pierre Louette (Manager), Julien Colaux (Manager), Alexandre Felten (Manager), Tijani Tabarrant (Operator), Frederic COME (Operator) & Paul-Louis Debarsy (Manager)
Technological Platform Synthesis, Irradiation and Analysis of MaterialsFacility/equipment: Technological Platform
Activities
- 1 Participation in conference
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Graphene 2015
Luc Henrard (Poster)
9 Mar 2015 → 13 Mar 2015Activity: Participating in or organising an event types › Participation in conference