Seminarium "Modeling of Complex Systems"

Recently, two-dimensional atomically thin nano-materials have become promising candidates for solution of challenging issues such as new generation opto- and electronic devices, energy harvesting, and/or carbon capture. The reliable modeling can definitely facilitate the design of the needed structures. In this talk I would like to illustrate how the multi-scale modeling involving ab initio quantum mechanical calculations, empirical potentials, Monte Carlo methods, and elements of machine learning brings us closer to reach this goal. I will provide examples from studies performed in my group and dealing with thermoelectric properties of 2D layered materials, properties of the graphene like carbon-nitride-borides, and hybrid structures of single molecule magnets grafted to 2D materials.