Research team
Expertise
I work on the field of computational material science in general and synthesis of nanostructures in particular. Specifically, I investigate carbon nanotube and graphene growth employing various computer simulation techniques. My PhD thesis was devoted to computational study of silicon nano-oxidation.
Long time scale dynamics of carbon nanostructure growth
Abstract
The spectacular properties of carbon nanotubes and graphene have generated worldwide commercial interest in these materials. However, realizing their full application in nanotechnology requires fundamental knowledge which is currently lacking. In particular, their properties strongly depend on their exact structure. How to control the structure during the growth is still elusive. Plasma-enhanced chemical vapor deposition (PECVD) has been envisaged as a means towards structure control due its ability to narrow the resulting chirality distribution with respect to thermal CVD and other growth techniques. In PECVD, however, several synergistic effects, such as the interplay between growth species, electric field and catalyst have not been investigated yet. Also, simultaneous etching complicates the PECVD-based growth process of CNTs and graphene considerably. Moreover, also the nucleation mechanism of multi-walled CNTs in both CVD setups is still unclear. In this project, we aim to study both CVD-based growth processes in the picosecond-to-seconds regime, by making use of a novel, in-house developed simulation method, called collective variable-driven hyperdynamics. In particular, we will analyze the intermediate nanoscale mechanisms in detail, focussing explicitly on the synergistic effects, which are extremely difficult to observe directly by experiments. We envisage that this research will lead to the understanding that is required to eventually control the carbon structure.Researcher(s)
- Promoter: Neyts Erik
- Fellow: Khalilov Umedjon
Research team(s)
Project type(s)
- Research Project
Computer simulations of gold-catalyzed growth of carbon nanotubes at the atomic scale.
Abstract
Recently, Au-catalyzed plasma enhanced chemical-vapor deposition (PECVD) has been shown to significantly narrow the chirality distribution. However, actual control still remains unachieved and moreover, very little is known about the underpinning fundamental mechanisms of chirality formation. In this project, I therefore envisage to use atomistic simulations to investigate these mechanisms and how these mechanisms may be controlled through the PECVD process conditions in order to obtain a definable and predictable CNT structure and chirality. I will therefore investigate the role of several plasma effects, including the electric field, plasma-generated radicals, ion bombardment and etching. By comparing Au-catalyzed CNT growth to Ni-catalyzed growth, the specific role of the catalyst in PECVD will be investigated as well.Researcher(s)
- Promoter: Neyts Erik
- Co-promoter: Bogaerts Annemie
- Fellow: Khalilov Umedjon
Research team(s)
Project type(s)
- Research Project
Atomistic multi-time scale simulations of catalyzed carbon nanotube growth
Abstract
This research project aims at bringing atomistic simulations closer to experimental conditions by developing realistic interatomic M-C-H interaction potentials and implementing long-time scale algorithms.Researcher(s)
- Promoter: Bogaerts Annemie
- Co-promoter: Neyts Erik
- Fellow: Khalilov Umedjon
Research team(s)
Project type(s)
- Research Project