Seminarium "Modeling of Complex Systems"

Lateral alloys of graphene and hexagonal boron nitride exhibit properties ranging from wide insulating, semi-metallic to metallic, which is mostly dependent on the concentration and ordering of the constituent atoms. This makes them promising for numerous applications in electronics, optoelectronics, sensorics, light harvesting, etc.We develop Valence Force Field – Monte Carlo scheme and combine it with ab initio and tight binding simulations to obtain the most complete picture of stable phases and properties of these monolayer materials. This approach allows for examining the influence of growth conditions and defects on the ordering and electronic structure in the wide range of possible concentrations of C, B and N atoms.