Investigating the interaction of two-dimensional materials with semiconducting polymers using computational methods based on density functional theory

The students will investigate the bonding and reaction mechanisms of semiconducting organic molecules with two dimensional materials such as graphene, phosphorene, biphenylene and mxene structures. The investigation will include finding the most stable atomic structure of the organic molecule, how they react with the surface, the binding strength of the molecule to the surface and the charge transfer mechanism between the molecules and the surface. Modulation of the electronic structure will also be investigated. The project will be performed using theoretical (density functional theory) and computational tools (first principles computations). Simulations will be performed in supercomputer clusters. Successful projects will lead to a research article and conference presentation.