Computational chemistry

Theory Project: DFT study of carbon flakes: electrical charge doping

Graphene is a recently discovered material. It consist of a mono-atomic honey-comb sheet made of carbon atoms and therefore is considered as two-dimensional (2D) polymer. Mechanical, optical and electrical properties of graphene are currently topic of experimental and theoretical research world-wide. Moreover, progress in fabrication at nano scale made possible to create low-dimensional derivatives of graphene: graphene ribbons are 1D derivatives and graphene flakes are 0D derivatives. Obviously, the physical properties of graphene ribbons and flakes are more complex (richer) than these of pristine graphene because shape and size of the formers influence the properties.

In this internship, we will theoretically study how electrical doping influences the electronic structure of graphene flakes, the dependence of this influence on the type of the flake, and, possibly, the dependence of the photo-absorption of the electrical doping. We will use the density-functional theory (DFT) with a semi-local functional and a popular electronic structure code SIESTA to perform DFT calculations. Obviously, the successful candidate should know or willing to master quickly the working in unix-type enviroment, running electronic structure codes and, possibly, programming in Fortran or(and) Python.

Supervisor: Peter Koval

Status: Open.