Seminarium "Teoria i Modelowanie Nanostruktur"

We employ Monte Carlo method and valence force field (VFF) reactive Tersoff”s potential to describe interaction between atoms in order to find equilibrium distribution of carbon, boron, and nitrogen which constitute the alloy over the honeycomb lattice. We analyze the morphology and order in the alloys and connect the distribution of atoms to the experimental growth conditions of these systems. Further, we employ semi empirical tight-binding method to calculate the electronic structure of the alloys. This sheds light on the physical mechanisms leading to the particular distribution patterns.