First-Principles Modelling of 2D materials/atomic clusters interactions

The PhD project involves the modelling and simulations of the interaction between 2D materials (like graphene and transition metal dichalcogenides) and various atomic clusters (Au, Co, Cu,...). The structural, electronic, and transport properties of these systems will be computed using first-principles simulations, based on the density functional theory. This PhD project will be performed in collaboration with the group of Prof Joris Van de Vondel and Prof Ewald Janssen, who are currently involved in the experimental characterisation of graphene/atomic clusters interfaces. The PhD project aims at giving theoretical insights and support to the experimental work.

Keywords:First-principles simulations, Graphene/cluster interaction, Transport simulations

Disciplines:Computational physics, Surfaces, interfaces, 2D materials

Project type:PhD project